Pith. sign in

REVIEW 3 major objections 4 minor 91 references

Zero-point vibrational corrections move mercury NMR and EFG calculations closer to experiment

Reviewed by Pith at T0; open to challenge. T0 means a machine referee read the full paper against a public rubric. the ladder, T0–T4 →

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗

The Dalton Project's vibrational averaging module now works with ADF to compute ZORA-level vibrational corrections to EFG, NMR shielding, and spin-spin coupling constants, improving agreement with experiment for mercury compounds.

T0 review reviewed 2026-08-04 challenge →

load-bearing objection Useful, honest software-extension study: ZORA/ADF vibrational corrections work and improve mercury property agreement with experiment; main caveat is the untested transferability of the step length. the 3 major comments →

arxiv 2509.12412 v1 pith:L2CSIWKI submitted 2025-09-15 physics.chem-ph

Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation

Louise M{\o}ller Jessen , Ronan Gleeson , Lars Hemmingsen , Stephan P. A. Sauer This is my paper
classification physics.chem-ph
keywords vibrational correctionszero-point averagingZORArelativistic effectselectric field gradientNMR shieldingspin-spin coupling constantsmercury compounds
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

The paper extends a vibrational averaging module to work with a quantum chemistry program that supports ZORA relativistic calculations, making it possible to compute zero-point vibrational corrections to molecular properties for heavy-element systems. For a series of mercury compounds, it applies this to the electric field gradient tensor, NMR isotropic shielding, and spin-spin coupling constants. The central claim is that including these vibrational corrections improves agreement with experimental values, and that the size of the correction depends on the level of relativity and the basis set. A distinct practical finding is that the standard numerical step length used for light molecules is too small for mercury systems; a step length of 0.50 reduced normal coordinates is needed.

Core claim

The authors report that extending the vibrational averaging module to work with the Amsterdam Density Functional (ADF) program enables zero-point vibrational corrections to EFG, isotropic shielding, and SSCC with ZORA relativistic treatment. Comparing equilibrium-geometry values and vibrationally corrected values to experiment for mercury halides and methylmercury halides, they find the corrected values are closest to experiment for all three properties. They also find that including scalar and spin-orbit ZORA relativity changes the magnitude of the corrections, and that the correction changes with basis set. A step-length analysis on HgCl2 showed the default 0.05 step length is inadequate,

What carries the argument

The central object is the VPT2 correction formula for zero-point vibrational corrections, evaluated with numerically differentiated property surfaces from a five-point stencil. The module drives the property calculations at the ZORA level, and for the EFG tensor it adds the correction tensor to the equilibrium tensor before diagonalization. The step-length choice of 0.50 reduced normal coordinates is the practical mechanism that makes the numerical derivatives stable for mercury-containing molecules.

Load-bearing premise

The step length of 0.50 reduced normal coordinates, chosen on HgCl2, is assumed adequate for all other mercury compounds compared with experiment, despite the authors' note that other complexes may need a different step length.

What would settle it

Repeat the vibrational averaging for HgI2 or methylmercury iodide using step lengths 0.25 and 0.75 and compare the corrected EFG, shielding, and SSCC values; if they change substantially relative to the claimed accuracy, the fixed step length is not transferable.

Watch this falsifier. Get emailed when new claim-graph text bears on it.

If this is right

  • Zero-point vibrational corrections can now be computed for properties of heavy-element systems at the ZORA level, so benchmark comparisons can move beyond fixed-geometry values.
  • For mercury compounds, vibrationally corrected EFG, shielding, and SSCC values lie closer to experiment than equilibrium-geometry values, reducing mean absolute deviations.
  • The magnitude of the correction depends sensitively on spin-orbit ZORA for mercury, so scalar or non-relativistic corrections alone can be misleading.
  • Basis set choice affects the correction; mixed basis sets (TZP for the Hessian, QZ4P for properties) closely reproduce QZ4P results, while DZ is poor.
  • A step length of 0.50 in reduced normal coordinates is needed for mercury compounds; the default 0.05 is too small.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • The fixed step length of 0.50 was calibrated on HgCl2; transferring it to other mercury or heavy-element systems without rechecking could introduce step-length error, and a per-molecule calibration or a direct relationship between step length and bond length would strengthen the method.
  • Because the experiments were performed at nonzero temperature while the corrections are zero-point only, further improvement might come from thermal vibrational corrections, especially for bond-length-sensitive EFG.
  • The same module could be applied to other heavy NMR nuclei (e.g., cadmium) or to mercury-containing biomolecules, provided the convergence issues and linear dependencies described in the paper are handled.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit.

Referee Report

3 major / 4 minor

Summary. The paper reports an extension of the Dalton Project's vibrational averaging module to the ADF program, enabling zero-point vibrational corrections to be computed for electric field gradients, NMR isotropic shielding constants, and spin-spin coupling constants at the ZORA level of relativity. Using VPT2 (Eq. 3) with numerical differentiation (Eqs. 8-9), the authors apply the method to a series of mercury and cadmium compounds and examine the dependence of the corrections on basis set and on the level of relativistic treatment (non-relativistic, scalar ZORA, spin-orbit ZORA). They find that the vibrational corrections generally improve agreement with experiment, reporting mean absolute deviations for EFG ratios, 199Hg chemical shifts, and 1J/2J SSCCs that decrease when vibrational corrections are added. The central claim is that, for all three properties, vibrationally corrected values perform closest to experimental values.

Significance. If the result holds, this is a useful and timely methodological contribution: it brings a well-established vibrational averaging tool (Dalton Project) to a widely used relativistic DFT package (ADF/ZORA), making zero-point corrections available for heavy-element NMR and EFG properties. The demonstration of consistent MAD reductions across three distinct properties is a concrete step beyond previous 4-component treatments (Ref. 64). The paper also provides useful data on how the corrections vary with basis set and with the level of relativity. The main limitations are the small test set, the unquantified uncertainty of the MAD improvements, and the transferability of the numerical step length; these temper the strength of the quantitative claims.

major comments (3)
  1. [V.A, V.D, Eqs. (8)-(9)] The step length h=0.50 is calibrated for HgCl2 at ZORA/BHandHLYP/QZ4P (Section V.A) and then applied to all molecules, functionals, and basis sets in the experimental comparisons (Section V.D, including PBE0 and QZ4P-J). The authors themselves state: 'For another complexs [sic], the step length may need to be adjusted' (V.A). Since Eq. (3) depends on derivatives evaluated with Eqs. (8)-(9), an inappropriate h would change the reported corrections and hence the MAD improvements (e.g., 486 to 290 ppm for shifts; 202 to 169 Hz for SSCC). Please provide at least a sensitivity analysis of h for a representative heavier system per property (e.g., HgI2 or MeHgI), or a per-functional/reference-set validation, to support the fixed h=0.50 used throughout V.D.
  2. [V.C and Conclusion] The conclusion that 'it is necessary to include spin-orbit relativistic effects in the vibrational averaging' is not supported by the data as presented. V.C shows that corrections vary with the relativity level, but all experimental comparisons in V.D are performed at spin-orbit ZORA only; there is no benchmark against experiment at non-relativistic or scalar ZORA levels. Variation of corrections with method does not demonstrate that the spin-orbit values are more accurate. A concrete fix is to compute equilibrium and vibrationally corrected values at all three relativity levels for a subset of the experimental set and compare their MADs; alternatively, the wording should be softened to a statement about the dependence of the corrections on the relativity level.
  3. [V.D, Tables S16-S19] The central claim that vibrational corrections improve agreement with experiment is based on mean absolute deviations over very small samples: 4 EFG ratios, 6 chemical shifts, and 6 SSCCs. No uncertainty estimates, error bars (except for some EFG ratios), or significance tests are reported. For instance, the chemical-shift MAD drops from 486 to 290 ppm, but individual deviations are not shown against experimental error, so the reader cannot judge whether the improvement is systematic or driven by one or two outliers. Please report per-system deviations with experimental uncertainties and a simple significance measure (e.g., paired deviations, leave-one-out MAD, or bootstrap confidence intervals) to support the claim that the corrections perform 'closest to experimental values.'
minor comments (4)
  1. [V.A] Typographical errors: 'For another complexs' should be 'For other complexes'; 'the the EFG tensor' is a doubled article. Also, the sentence 'It was simply too small' after 'a step length of 0.05' reads as colloquial; consider rephrasing.
  2. [Fig. 7] The right-hand panel is described as 'deviations from the ratio of the experimental values,' but the axis labels and units are not stated in the caption. Please specify the axis (e.g., absolute deviation in Vzz ratio) and clarify which ratios are included in the MAD.
  3. [IV.D] The statement that solvent effects are excluded is clear, but it may be worth giving one sentence on the expected direction of solvent-induced shifts for the experimental comparisons (solid-state and liquid-crystal data), since the authors already note this in V.D.2 for the mercury halides.
  4. [II and IV] The basis set nomenclature is inconsistent: some places use 'QZ4P-J' and others 'QZ4P(-J)'. Please use a single convention throughout, ideally with a definition at first use.

Circularity Check

0 steps flagged

No significant circularity: vibrational corrections are benchmarked against external experimental data; the step-length choice is a numerical-convergence parameter, not a fit to the target observables.

full rationale

The paper's central claim is that zero-point vibrational corrections, computed with the extended Dalton/ADF vibrational-averaging module, bring calculated EFG ratios, isotropic shielding-derived chemical shifts, and SSCCs closer to experimental values. These comparisons are made against independent experimental data (PAC quadrupole coupling ratios, solid-state and liquid-crystal 199Hg NMR shifts, and experimental SSCCs), and no parameter is fitted to those target values. The step length h = 0.50 in reduced normal coordinates is chosen in Section V.A from a 17-point step-length analysis on HgCl2 at ZORA/BHandHLYP/QZ4P, comparing numerical derivatives against a 61-point polynomial fit for the same property surfaces. This is a numerical accuracy check, not a calibration to experimental properties. The authors explicitly caution that 'For another complexs, the step length may need to be adjusted' (V.A), so the transfer of h to other molecules is an acknowledged approximation rather than a hidden circular input. Self-citations appear (e.g., refs. 22–24 for ZORA adequacy for mercury EFG/shielding, and ref. 59 for the original Dalton vibrational-averaging module), but these support method choices and prior implementation details; the conclusion that vibrational corrections improve agreement with experiment is established by the paper's own external benchmark comparisons. No equation in the paper reduces a predicted quantity to a fitted input by construction, and no self-citation is used to forbid alternatives or to import a uniqueness result. Thus there is no material circularity; any residual concern about transferability of the step length is a robustness/correctness issue, not circularity.

Axiom & Free-Parameter Ledger

1 free parameters · 5 axioms · 0 invented entities

The paper introduces no new physical entities. The only tuned numerical parameter is the differentiation step length. The computations rest on standard approximate quantum chemistry: VPT2, ZORA, DFT, and numerical differentiation, all with assumptions about transferability and accuracy.

free parameters (1)
  • Numerical differentiation step length h = 0.50 (reduced normal coordinates)
    Chosen via a 17-step-length analysis on HgCl2 to balance numerical noise against anharmonic contamination (Section V.A); not fitted to experimental data, but assumed transferable to all other molecules in the study without per-system re-optimization.
axioms (5)
  • standard math VPT2 zero-point vibrational correction formula (Eq. 3) is adequate for these mercury compounds
    The correction relies on harmonic frequencies and cubic force constants from numerical derivatives; large-amplitude or very anharmonic modes could violate the perturbative assumption (Sections II, V.A).
  • domain assumption ZORA provides a sufficiently accurate relativistic treatment for Hg(II) compounds
    The paper relies on prior validation that ZORA is adequate compared with 4-component methods for EFG and NMR parameters of mercury compounds (citations 22-24).
  • domain assumption The chosen DFT functionals (BHandHLYP for EFG, PBE0 for shielding and SSCC) and basis sets (QZ4P/QZ4P-J) give reliable property surfaces
    These choices were based on previous studies (citations 23, 37), but no functional or basis-set convergence study is presented here.
  • standard math Numerical differentiation with the 5-point stencil and h=0.50 yields accurate first and second property derivatives
    The stencil formulas (Eqs. 8-9) are standard, but their accuracy depends on the step length and smoothness of the property surface, which is only verified for HgCl2 (Section V.A).
  • standard math Born-Oppenheimer separation of electronic and nuclear motion is valid
    The whole approach computes electronic properties at distorted geometries and averages with vibrational wavefunctions, which presumes the Born-Oppenheimer approximation (Section II).

reviewed 2026-08-04 · how reviews work

0 comments
Cite this review

Pith. "Pith review of Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation." pith.science (2026). https://pith.science/paper/L2CSIWKI

@misc{pith2026250912412,
  author       = {Pith},
  title        = {Pith review of: Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/L2CSIWKI}},
  note         = {Machine review of arXiv:2509.12412}
}
Share X Bluesky LinkedIn Reddit HN
read the original abstract

The vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational corrections to properties and at the same time include a treatment of relativistic effects for heavier atoms at the level of the Zeroth-Order Regular Approximation (ZORA). To illustrate the importance of the relativistic contributions, zero-point vibrational corrections were calculated for the electric field gradient tensor and the two NMR parameters, the isotropic shielding and the spin-spin coupling constants (SSCC), of selected mercury compounds. For all three properties, the vibrational corrected values performed closest to experimental values, and the magnitudes of the corrections depended on the level of relativity and the basis set in the calculation.

Figures

Figures reproduced from arXiv: 2509.12412 by Lars Hemmingsen, Louise M{\o}ller Jessen, Ronan Gleeson, Stephan P. A. Sauer.

Figure 1
Figure 1. Figure 1: An example for the variations in the fitting of the changes in V [PITH_FULL_IMAGE:figures/full_fig_p009_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: An example of the step length analysis with 61 points and a fourth-degree polynomial of the [PITH_FULL_IMAGE:figures/full_fig_p010_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: The vibrational corrections for HgCl2 calculated at the spin-orbit ZORA level with different basis sets and the BHandHLYP functional. To the left is the correction to the Vzz, in the middle is the correction to the isotropic shielding, and to the right is the correction to the SSCC. The values can be found in section S2 of the supplementary material. ppm). For chlorine, the correction for TZ2P is closest t… view at source ↗
Figure 4
Figure 4. Figure 4: The correction for the electric field gradients [PITH_FULL_IMAGE:figures/full_fig_p013_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: The correction for the isotropic shielding constants [in ppm] calculated with PBE0/QZ4P at [PITH_FULL_IMAGE:figures/full_fig_p014_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: The correction for the 1 JHg-X, 1 JHg-C and 2 JHg-H SSCCs in the methylmercury-halides calculated with PBE0/QZ4P-J at different levels of relativity. Without relativistic corrections (none) is shown in blue, with scalar ZORA relativistic corrections (scalar) is shown in orange, and with also spin-orbit ZORA rela￾tivistic corrections (spin-orbit) is shown in green. The values and corrections can be found in… view at source ↗
Figure 7
Figure 7. Figure 7: The ratio between Vzz for two mercury-halides and between the three cadmium-halides calculated with ZORA(spin-orbit)/BHandHLYP/QZ4P. To the left are the values for the ratio calculated at the equilib￾rium geometry (blue), the ratio with vibrational correction (orange), and the ratio of the experimental values (green), where the uncertainties are the dotted green line. To the right are the deviations from t… view at source ↗
Figure 8
Figure 8. Figure 8: The 199Hg chemical shift for mercury-halides (HgX2) and the methylmercury-halides (MeHgX) with respect to Hg(CH3)2 calculated with ZORA(spin-orbit)/PBE0/QZ4P. To the left are the values for the shift (blue), the shift with correction (orange), and the experimental values (green). To the right are the deviations from the experimental values for the shift (blue) and the shift with correction (orange). The ch… view at source ↗
Figure 9
Figure 9. Figure 9: The 1 JHg-C (upper) and 2 JHg-H (lower) spin-spin coupling constants for the three methylmercury￾halides calculated with ZORA(spin-orbit)/PBE0/QZ4P(-J). To the left are the values for the SSCC (blue), the SSCC with correction (orange), and the experimental values (green). To the right are the deviations from the experimental values for the equilibrium SSCC (blue) and the corrected SSCC (orange). 3. SSCC Th… view at source ↗

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

91 extracted references · 63 canonical work pages

  1. [1]

    author author L. A. \ Schenberg , author L. C. \ Ducati , \ and\ author J. Autschbach ,\ title title Inquiring ^ 199 Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations , \ 10.1021/acs.inorgchem.3c03878 journal journal Inorg. Chem. \ volume 63 ,\ pages 2082--2089 ( year 2024 ) NoStop

    work page doi:10.1021/acs.inorgchem.3c03878 2082

  2. [2]

    Erlemeier , author P

    author author L. Erlemeier , author P. R. \ Hertler , author G. Wu , author X. Xie , author J. Autschbach , author L. A. \ Schenberg , author L. C. \ Ducati , author T. W. \ Hayton , \ and\ author C. von Hänisch ,\ title title Synthesis, Structure, and ^ 199 Hg Chemical Shifts of Mercury 1,5,9-trimesityldipyrromethene ( ^ Mes DPM) Complexes , \ https://do...

    work page doi:10.1002/chem.202501460 2025

  3. [3]

    Visscher , author T

    author author L. Visscher , author T. Saue , \ and\ author J. Oddershede ,\ title title The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities , \ @noop journal journal Chem. Phys. Lett. \ volume 274 ,\ pages 181--188 ( year 1997 ) NoStop

    1997

  4. [4]

    Visscher , author T

    author author L. Visscher , author T. Enevoldsen , author T. Saue , author H. J. A. \ Jensen , \ and\ author J. Oddershede ,\ title title Full four-component relativistic calculations of NMR shielding and indirect spin–spin coupling tensors in hydrogen halides , \ https://doi.org/10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H journal journ...

    work page doi:10.1002/(sici)1096-987x(199909)20:12 1999

  5. [5]

    Komorovsk , author M

    author author S. Komorovsk , author M. Repisky , author O. L. \ Malkina , \ and\ author V. G. \ Malkin ,\ title title Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals , \ 10.1063/1.3359849 journal journal J. Chem. Phys. \ volume 132 ,\ pages 1--8 ( year 2010 ) NoStop

    work page doi:10.1063/1.3359849 2010

  6. [6]

    Repisky , author S

    author author M. Repisky , author S. Komorovsky , author M. Kadek , author L. Konecny , author U. Ekstr \" o m , author E. Malkin , author M. Kaupp , author K. Ruud , author O. L. \ Malkina , \ and\ author V. G. \ Malkin ,\ title title ReSpect: Relativistic spectroscopy DFT program package , \ 10.1063/5.0005094 journal journal J. Chem. Phys. \ volume 152 ...

    doi:10.1063/5.0005094 2020

  7. [7]

    Komorovsky , author K

    author author S. Komorovsky , author K. Jakubowska , author P. \' S wider , author M. Repisky , \ and\ author M. Jaszu \' n ski ,\ title title NMR Spin-Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory - Analysis and Visualization , \ 10.1021/acs.jpca.0c02807 journal journal J. Phys. Chem. A \ volume 124 ,\ pages 5157--5169 ( yea...

    work page doi:10.1021/acs.jpca.0c02807 2020

  8. [8]

    Saue , author R

    author author T. Saue , author R. Bast , author A. S. P. \ Gomes , author H. J. A. \ Jensen , author L. Visscher , author I. A. \ Aucar , author R. Di Remigio , author K. G. \ Dyall , author E. Eliav , author E. Fasshauer , author T. Fleig , author L. Halbert , author E. D. \ Hedeg rd , author B. Helmich-Paris , author M. Ilia s , author C. R. \ Jacob , a...

    2020

  9. [9]

    author author J. I. \ Melo , author M. C. \ Ruiz De Azua , author C. G. \ Giribet , author G. A. \ Aucar , \ and\ author R. H. \ Romero ,\ title title Relativistic effects on the nuclear magnetic shielding tensor , \ 10.1063/1.1525808 journal journal J. Chem. Phys. \ volume 118 ,\ pages 471--486 ( year 2003 ) NoStop

    work page doi:10.1063/1.1525808 2003

  10. [10]

    author author M. C. \ Ruiz De Az\'ua , author J. I. \ Melo , \ and\ author C. G. \ Giribet ,\ title title Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators , \ 10.1080/00268970310001617784 journal journal Mol. Phys. \ volume 101 ,\ pages 3103--3109 ( year 2003 ) NoStop

    work page doi:10.1080/00268970310001617784 2003

  11. [11]

    author author J. I. \ Melo , author M. C. \ Ruiz de Azua , author C. G. \ Giribet , author G. A. \ Aucar , \ and\ author P. F. \ Provasi ,\ title title Relativistic effects on nuclear magnetic shielding constants in HX and CH _3 X ( X = Br , I ) based on the linear response within the elimination of small component approach , \ 10.1063/1.1787495 journal j...

    work page doi:10.1063/1.1787495 2004

  12. [12]

    author author J. I. \ Melo \ and\ author A. F. \ Maldonado ,\ title title Relativistic corrections to the electric field gradient given by linear response elimination of the small component formalism , \ 10.1002/qua.25935 journal journal Int. J. Quantum Chem. \ volume 119 ,\ pages e25935 ( year 2019 ) NoStop

    work page doi:10.1002/qua.25935 2019

  13. [13]

    author author J. J. \ Aucar , author A. F. \ Maldonado , \ and\ author J. I. \ Melo ,\ title title Relativistic corrections of the electric field gradient in dihalogen molecules XY ( X , Y = F , Cl , Br , I , At ) within the linear response elimination of the small component formalism , \ 10.1002/qua.26769 journal journal Int. J. Quantum Chem. \ volume 12...

    work page doi:10.1002/qua.26769 2021

  14. [14]

    author author J. J. \ Aucar , author A. F. \ Maldonado , \ and\ author J. I. \ Melo ,\ title title High order relativistic corrections on the electric field gradient within the LRESC formalism , \ 10.1063/5.0124701 journal journal J. Chem. Phys. \ volume 157 ,\ pages 244105 ( year 2022 ) NoStop

    work page doi:10.1063/5.0124701 2022

  15. [15]

    author author J. J. \ Aucar , author J. I. \ Melo , \ and\ author A. F. \ Maldonado ,\ title title Electric field gradient in chiral and tetrahedral molecules within high-order lresc formalism , \ 10.1021/acs.jpca.4c00426 journal journal J. Phys. Chem. A \ volume 128 ,\ pages 5089--5099 ( year 2024 ) NoStop

    work page doi:10.1021/acs.jpca.4c00426 2024

  16. [16]

    Chang , author M

    author author C. Chang , author M. Pelissier , \ and\ author P. Durand ,\ title title Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory , \ @noop journal journal Phys. Scr. \ volume 34 ,\ pages 394--404 ( year 1986 ) NoStop

    1986

  17. [17]

    van Lenthe , author E

    author author E. van Lenthe , author E. J. \ Baerends , \ and\ author J. G. \ Snijders ,\ title title Relativistic regular two‐component Hamiltonians , \ 10.1063/1.466059 journal journal J. Chem. Phys. \ volume 99 ,\ pages 4597--4610 ( year 1993 ) NoStop

    work page doi:10.1063/1.466059 1993

  18. [18]

    van Lenthe , author R

    author author E. van Lenthe , author R. van Leeuwen , author E. J. \ Baerends , \ and\ author J. G. \ Snijders ,\ title title Relativistic regular two-component hamiltonians , \ https://doi.org/10.1002/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U journal journal Int. J. Quantum Chem. \ volume 57 ,\ pages 281--293 ( year 1996 ) NoStop

    work page doi:10.1002/(sici)1097-461x(1996)57:3 1996

  19. [19]

    van Lenthe , author J

    author author E. van Lenthe , author J. G. \ Snijders , \ and\ author E. J. \ Baerends ,\ title title The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules , \ 10.1063/1.472460 journal journal J. Chem. Phys. \ volume 105 ,\ pages 6505--6516 ( year 1996 ) NoStop

    doi:10.1063/1.472460 1996

  20. [20]

    van Lenthe , author E

    author author E. van Lenthe , author E. J. \ Baerends , \ and\ author J. G. \ Snijders ,\ title title Relativistic total energy using regular approximations , \ 10.1063/1.467943 journal journal J. Chem. Phys. \ volume 101 ,\ pages 9783--9792 ( year 1994 ) NoStop

    doi:10.1063/1.467943 1994

  21. [21]

    van Lenthe , author A

    author author E. van Lenthe , author A. Ehlers , \ and\ author E. J. \ Baerends ,\ title title Geometry optimizations in the zero order regular approximation for relativistic effects , \ 10.1063/1.478813 journal journal J. Chem. Phys. \ volume 110 ,\ pages 8943--8953 ( year 1999 ) NoStop

    work page doi:10.1063/1.478813 1999

  22. [22]

    Arcisauskaite , author S

    author author V. Arcisauskaite , author S. Knecht , author S. P. A. \ Sauer , \ and\ author L. Hemmingsen ,\ title title Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods , \ 10.1039/C2CP42291C journal journal Phys. Chem. Chem. Phys. \ volume 14 ,\ pages 16070--16079 ( ye...

    work page doi:10.1039/c2cp42291c 2012

  23. [23]

    Arcisauskaite , author S

    author author V. Arcisauskaite , author S. Knecht , author S. P. A. \ Sauer , \ and\ author L. Hemmingsen ,\ title title Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in ^ 199 Hg compounds , \ 10.1039/C2CP23080A journal journal Phys. Chem. Chem. Phys. \ volume 14 ,\ pages 2651--2657 ( year 2012 b ) NoStop

    work page doi:10.1039/c2cp23080a 2012

  24. [24]

    Arcisauskaite , author J

    author author V. Arcisauskaite , author J. I. \ Melo , author L. Hemmingsen , \ and\ author S. P. A. \ Sauer ,\ title title Nuclear magnetic resonance shielding constants and chemical shifts in linear ^ 199 Hg compounds: A comparison of three relativistic computational methods , \ 10.1063/1.3608153 journal journal J. Chem. Phys. \ volume 135 ,\ pages 0443...

    work page doi:10.1063/1.3608153 2011

  25. [25]

    Bühl ,\ title NMR of Transition Metal Compounds , \ in\ https://doi.org/10.1002/3527601678.ch26 booktitle Calculation of NMR and EPR Parameters ,\ editor edited by\ editor M

    author author M. Bühl ,\ title NMR of Transition Metal Compounds , \ in\ https://doi.org/10.1002/3527601678.ch26 booktitle Calculation of NMR and EPR Parameters ,\ editor edited by\ editor M. Kaupp , editor M. Bühl , \ and\ editor V. G. \ Malkin \ ( publisher John Wiley & Sons, Ltd ,\ year 2004 )\ Chap. chapter 26 , pp.\ pages 421--431 NoStop

    work page doi:10.1002/3527601678.ch26 2004

  26. [26]

    Kaupp ,\ title Interpretation of NMR Chemical Shifts , \ in\ https://doi.org/10.1002/3527601678.ch18 booktitle Calculation of NMR and EPR Parameters ,\ editor edited by\ editor M

    author author M. Kaupp ,\ title Interpretation of NMR Chemical Shifts , \ in\ https://doi.org/10.1002/3527601678.ch18 booktitle Calculation of NMR and EPR Parameters ,\ editor edited by\ editor M. Kaupp , editor M. Bühl , \ and\ editor V. G. \ Malkin \ ( publisher John Wiley & Sons, Ltd ,\ year 2004 )\ Chap. chapter 18 , pp.\ pages 293--306 NoStop

    work page doi:10.1002/3527601678.ch18 2004

  27. [27]

    Autschbach \ and\ author T

    author author J. Autschbach \ and\ author T. Ziegler ,\ title Relativistic Calculations of Spin–Spin Coupling Constants of Heavy Nuclei , \ in\ https://doi.org/10.1002/3527601678.ch15 booktitle Calculation of NMR and EPR Parameters ,\ editor edited by\ editor M. Kaupp , editor M. Bühl , \ and\ editor V. G. \ Malkin \ ( publisher John Wiley & Sons, Ltd ,\ ...

    work page doi:10.1002/3527601678.ch15 2004

  28. [28]

    Autschbach ,\ title Calculation of Heavy-Nucleus Chemical Shifts

    author author J. Autschbach ,\ title Calculation of Heavy-Nucleus Chemical Shifts. Relativistic All-Electron Methods , \ in\ https://doi.org/10.1002/3527601678.ch14 booktitle Calculation of NMR and EPR Parameters \ ( publisher John Wiley & Sons, Ltd ,\ year 2004 )\ Chap. chapter 14 , pp.\ pages 227--247 NoStop

    work page doi:10.1002/3527601678.ch14 2004

  29. [29]

    Autschbach \ and\ author S

    author author J. Autschbach \ and\ author S. Zheng ,\ title title Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications , \ \ ( publisher Academic Press ,\ year 2009 )\ pp.\ pages 1--95 NoStop

    2009

  30. [30]

    author author J. Autschbach ,\ title title Relativistic calculations of magnetic resonance parameters: background and some recent developments , \ https://doi.org/10.1098/rsta.2012.0489 journal journal Phil. Trans. R. Soc. A. \ volume 372 ,\ pages 20120489 ( year 2014 ) NoStop

    arXiv 2012

  31. [31]

    Repisky , author S

    author author M. Repisky , author S. Komorovsky , author R. Bast , \ and\ author K. Ruud ,\ title title Relativistic Calculations of Nuclear Magnetic Resonance Parameters , \ in\ 10.1039/9781782623816-00267 booktitle Gas Phase NMR ,\ editor edited by\ editor K. Jackowski \ and\ editor M. Jaszunski \ ( publisher The Royal Society of Chemistry ,\ year 2016 ) NoStop

    work page doi:10.1039/9781782623816-00267 2016

  32. [32]

    Jankowska , author T

    author author M. Jankowska , author T. Kupka , author L. Stobiński , author R. Faber , author E. G. \ Lacerda Jr. , \ and\ author S. P. A. \ Sauer ,\ title title Spin-orbit ZORA and four-component Dirac–Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers , \ https://doi.org/10.1002/jcc.242...

    work page doi:10.1002/jcc.24228 2016

  33. [33]

    author author J. B. d. R. \ Lino , author S. P. A. \ Sauer , \ and\ author T. C. \ Ramalho ,\ title title Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: A Theoretical Investigation , \ 10.1021/acs.jpca.0c01607 journal journal J. Phys. Chem. A \ volume 124 ,\ pages 4946--4955 ( year 2020 ) NoStop

    work page doi:10.1021/acs.jpca.0c01607 2020

  34. [34]

    V \' i cha , author J

    author author J. V \' i cha , author J. Novotn \' y , author S. Komorovsky , author M. Straka , author M. Kaupp , \ and\ author R. Marek ,\ title title Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table , \ 10.1021/acs.chemrev.9b00785 journal journal Chem. Rev. \ volume 120 ,\ pages 7065--7103 ( year 2020...

    work page doi:10.1021/acs.chemrev.9b00785 2020

  35. [35]

    Glent-Madsen , author A

    author author I. Glent-Madsen , author A. Reinholdt , author J. Bendix , \ and\ author S. P. A. \ Sauer ,\ title title Importance of Relativistic Effects for Carbon as an NMR Reporter Nucleus in Carbide-Bridged [RuCPt] Complexes , \ 10.1021/acs.organomet.1c00079 journal journal Organometallics \ volume 40 ,\ pages 1443--1453 ( year 2021 ) NoStop

    work page doi:10.1021/acs.organomet.1c00079 2021

  36. [36]

    author author J. B. d. R. \ Lino , author M. A. \ Gonçalves , author S. P. A. \ Sauer , \ and\ author T. C. \ Ramalho ,\ title title Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits , \ 10.3390/magnetochemistry8050047 journal journal Magnetochemistry \ volume 8 ,\ pages 47 ( year 2022 ) NoStop

    work page doi:10.3390/magnetochemistry8050047 2022

  37. [37]

    Wu , author L

    author author H. Wu , author L. Hemmingsen , \ and\ author S. P. A. \ Sauer ,\ title title On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study , \ 10.1002/mrc.5452 journal journal Magn. Reson. Chem. \ volume 62 ,\ pages 648--669 ( year 2024 ) NoStop

    work page doi:10.1002/mrc.5452 2024

  38. [38]

    author author L. M. \ Jessen , author L. Hemmingsen , \ and\ author S. P. A. \ Sauer ,\ title title ^ 199 Hg NMR Shielding and Chemical Shifts of 2-, 3-, and 4-Coordinate Hg(II)-Thiolate Species , \ 10.1021/acs.inorgchem.4c03518 journal journal Inorg. Chem. \ volume 63 ,\ pages 23614--23619 ( year 2024 ) NoStop

    work page doi:10.1021/acs.inorgchem.4c03518 2024

  39. [39]

    Wrackmeyer \ and\ author R

    author author B. Wrackmeyer \ and\ author R. Contreras ,\ title title ^ 199 Hg NMR Parameters , \ in\ https://doi.org/10.1016/S0066-4103(08)60200-8 booktitle Annu. Rep. NMR Spectrosc. ,\ Vol. volume 24 ,\ editor edited by\ editor G. Webb \ ( publisher Academic Press ,\ year 1992 )\ pp.\ pages 267--329 NoStop

    work page doi:10.1016/s0066-4103(08)60200-8 1992

  40. [40]

    author author L. M. \ Utschig , author J. W. \ Bryson , \ and\ author T. V. \ O'Halloran ,\ title title Mercury-199 NMR of the Metal Receptor Site in MerR and Its Protein-DNA Complex , \ @noop journal journal Science \ volume 268 ,\ pages 380--385 ( year 1995 ) NoStop

    1995

  41. [41]

    Iranzo , author P

    author author O. Iranzo , author P. W. \ Thulstrup , author S.-b. \ Ryu , author L. Hemmingsen , \ and\ author V. L. \ Pecoraro ,\ title title The Application of 199Hg NMR and 199mHg Perturbed Angular Correlation (PAC) Spectroscopy to Define the Biological Chemistry of HgII: A Case Study with Designed Two- and Three-Stranded Coiled Coils , \ https://doi.o...

    work page doi:10.1002/chem.200701208 2007

  42. [42]

    Łuczkowski , author M

    author author M. Łuczkowski , author M. Stachura , author V. Schirf , author B. Demeler , author L. Hemmingsen , \ and\ author V. L. \ Pecoraro ,\ title title Design of thiolate rich metal binding sites within a peptidic framework , \ 10.1021/ic8009817 journal journal Inorg. Chem. \ volume 47 ,\ pages 10875--10888 ( year 2008 ) NoStop

    work page doi:10.1021/ic8009817 2008

  43. [43]

    Wagner ,\ title title Prospects for NMR of large proteins , \ 10.1007/BF00176005 journal journal J

    author author G. Wagner ,\ title title Prospects for NMR of large proteins , \ 10.1007/BF00176005 journal journal J. Biomol. NMR \ volume 3 ,\ pages 375--385 ( year 1993 ) NoStop

    work page doi:10.1007/bf00176005 1993

  44. [44]

    Raman , author O

    author author S. Raman , author O. F. \ Lange , author P. Rossi , author M. Tyka , author X. Wang , author J. Aramini , author G. Liu , author T. A. \ Ramelot , author A. Eletsky , author T. Szyperski , author M. A. \ Kennedy , author J. Prestegard , author G. T. \ Montelione , \ and\ author D. Baker ,\ title title NMR Structure Determination for Larger P...

    work page doi:10.1126/science.1183649 2010

  45. [45]

    author author M. A. \ Danielson \ and\ author J. J. \ Falke ,\ title title Use of 19F NMR to Probe Protein Structure and Conformational Changes , \ 10.1146/annurev.bb.25.060196.001115 journal journal Annu. Rev. Biophys. Biomol. Struct. \ volume 25 ,\ pages 163--195 ( year 1996 ) NoStop

    arXiv 1996

  46. [46]

    \ Duus , author C

    author author J. . \ Duus , author C. H. \ Gotfredsen , \ and\ author K. Bock ,\ title title Carbohydrate Structural Determination by NMR Spectroscopy: Modern Methods and Limitations , \ 10.1021/cr990302n journal journal Chem. Rev. \ volume 100 ,\ pages 4589--4614 ( year 2000 ) NoStop

    work page doi:10.1021/cr990302n 2000

  47. [47]

    Tosato , author M

    author author M. Tosato , author M. A. \ P. Randhawa , author L. B. S. \ Hemmingsen , author C. A. \ O'Shea , author P. Thaveenrasingam , author S. P. A. \ Sauer , author S. Chen , author C. Graiff , author I. Menegazzo , author M. Baron , author V. Radchenko , author C. F. \ Ramogida , \ and\ author V. D. \ Marco ,\ title title Capturing Mercury-197m/g f...

    2024

  48. [48]

    Olsen , author O

    author author L. Olsen , author O. Christiansen , author L. Hemmingsen , author S. P. A. \ Sauer , \ and\ author K. V. \ Mikkelsen ,\ title title Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects , \ 10.1063/1.1428340 journal journal J. Chem. Phys. \ volume 116 ,\ pages 1424--1434 (...

    work page doi:10.1063/1.1428340 2002

  49. [49]

    author author C. A. \ O’Shea , author R. Fromsejer , author S. P. A. \ Sauer , author K. V. \ Mikkelsen , \ and\ author L. Hemmingsen ,\ title title Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site , \ 10.1039/D2CP05574K journal journal Phys. Chem. Chem. Phys. \ volume 25 ,\ pages 12277--12283 ( year 2023 ) NoStop

    work page doi:10.1039/d2cp05574k 2023

  50. [50]

    Nagy , author P

    author author D. Nagy , author P. Reinholdt , author P. W. K. \ Jensen , author E. R. \ Kjellgren , author K. M. \ Ziems , author A. Fitzpatrick , author S. Knecht , author J. Kongsted , author S. Coriani , \ and\ author S. P. A. \ Sauer ,\ title title Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Stud...

    2024

  51. [51]

    Hemmingsen , author K

    author author L. Hemmingsen , author K. N. \ Sas , \ and\ author E. Danielsen ,\ title title Biological Applications of Perturbed Angular Correlations of -Ray Spectroscopy , \ 10.1021/cr030030v journal journal Chem. Rev. \ volume 104 ,\ pages 4027--4062 ( year 2004 ) NoStop

    work page doi:10.1021/cr030030v 2004

  52. [52]

    Tröger ,\ title title Nuclear probes in life sciences , \ 10.1023/A:1017082113854 journal journal Hyperfine Interact

    author author W. Tröger ,\ title title Nuclear probes in life sciences , \ 10.1023/A:1017082113854 journal journal Hyperfine Interact. \ volume 120 ,\ pages 117–128 ( year 1999 ) NoStop

    work page doi:10.1023/a:1017082113854 1999

  53. [53]

    author author W. Tröger \ and\ author the ISOLDE Collaboration ,\ title title Hg(II) Coordination Studies in Penicillamine Enantiomers by ^ 199m Hg-TDPAC , \ https://doi.org/10.1023/A:1020500709562 journal journal Hyperfine Interact. \ volume 136 ,\ pages 673–680 ( year 2001 ) NoStop

    work page doi:10.1023/a:1020500709562 2001

  54. [54]

    Butz , author W

    author author T. Butz , author W. Tröger , author T. Pöhlmann , \ and\ author O. Nuyken ,\ title title The Nuclear Quadrupole Interaction of ^ 199m Hg-Cysteine and ^ 199m Hg-tert-butyl-mercaptide , \ https://doi.org/10.1515/zna-1992-1-215 journal journal Z. Naturforsch. A \ volume 47 ,\ pages 85--88 ( year 1992 ) NoStop

    work page doi:10.1515/zna-1992-1-215 1992

  55. [55]

    Ctortecka , author W

    author author B. Ctortecka , author W. Tröger , author T. B. \ S. Mallion , author R. Hoffmann , \ and\ author the ISOLDE-Collaboration ,\ title title Hg-coordination studies of oligopeptides containing cysteine, histidine and tyrosine by ^ 199m Hg-TDPAC. \ https://doi.org/10.1023/A:1017008631060 journal journal Hyperfine Interact. \ volume 120 ,\ pages 7...

    work page doi:10.1023/a:1017008631060 1999

  56. [56]

    Faller , author B

    author author P. Faller , author B. Ctortecka , author W. Tröger , author T. Butz , author I. Collaboration , \ and\ author M. Va s \' a k ,\ title title Optical and TDPAC spectroscopy of Hg(II)-rubredoxin: model for a mononuclear tetrahedral [Hg(CysS) _4 ] ^ 2- center , \ https://doi.org/10.1007/PL00010668 journal journal J. Biol. Inorg. Chem. \ volume 5...

    work page doi:10.1007/pl00010668 2000

  57. [57]

    Haas , author S

    author author H. Haas , author S. P. A. \ Sauer , author L. Hemmingsen , author V. Kellö , \ and\ author P. W. \ Zhao ,\ title title Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet , \ 10.1209/0295-5075/117/62001 journal journal Europhysics Letters \ volume 117 ,\ pages 62001 ( year 2017 ) NoStop

    doi:10.1209/0295-5075/117/62001 2017

  58. [58]

    author author C. W. \ Kern \ and\ author R. L. \ Matcha ,\ title title Nuclear Corrections to Electronic Expectation Values: Zero‐Point Vibrational Effects in the Water Molecule , \ 10.1063/1.1670369 journal journal J. Chem. Phys. \ volume 49 ,\ pages 2081--2091 ( year 1968 ) NoStop

    work page doi:10.1063/1.1670369 2081

  59. [59]

    Gleeson , author P

    author author R. Gleeson , author P. A. \ Aggelund , author F. C. \ Østergaard , author K. F. \ Schaltz , \ and\ author S. P. A. \ Sauer ,\ title title Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants , \ 10.1021/acs.jctc.3c01223 journal journal J. Chem. Theory Comput. \ volume 20 ,\...

    work page doi:10.1021/acs.jctc.3c01223 2024

  60. [60]

    author author J. M. H. \ Olsen , author S. Reine , author O. Vahtras , author E. Kjellgren , author P. Reinholdt , author K. O. \ Hjorth Dundas , author X. Li , author J. Cukras , author M. Ringholm , author E. D. \ Hedeg rd , author R. Di Remigio , author N. H. \ List , author R. Faber , author B. N. \ Cabral Tenorio , author R. Bast , author T. B. \ Ped...

    2020

  61. [61]

    o rster , author C. Fonseca Guerra , author M. Franchini , author A. Ghysels , author A. Giammona , author S. J. A. \ van Gisbergen , author A. Goez , author A. W. \ G \

    author author E. J. \ Baerends , author T. Ziegler , author A. J. \ Atkins , author J. Autschbach , author D. Bashford , author O. Baseggio , author A. B \' e rces , author F. M. \ Bickelhaupt , author C. Bo , author P. M. \ Boerritger , author C. Cappelli , author L. Cavallo , author C. Daul , author D. P. \ Chong , author D. V. \ Chulhai , author L. Den...

    2023

  62. [62]

    te Velde , author F

    author author G. te Velde , author F. M. \ Bickelhaupt , author E. J. \ Baerends , author C. Fonseca Guerra , author S. J. A. \ van Gisbergen , author J. G. \ Snijders , \ and\ author T. Ziegler ,\ title title Chemistry with ADF , \ https://doi.org/10.1002/jcc.1056 journal journal J. Comput. Chem. \ volume 22 ,\ pages 931--967 ( year 2001 ) NoStop

    doi:10.1002/jcc.1056 2001

  63. [63]

    Fonseca Guerra , author J

    author author C. Fonseca Guerra , author J. G. \ Snijders , author G. te Velde , \ and\ author E. J. \ Baerends ,\ title title Towards an order-N DFT method , \ https://doi.org/10.1007/s002140050353 journal journal Theor. Chem. Acc. \ volume 99 ,\ pages 391–403 ( year 1998 ) NoStop

    work page doi:10.1007/s002140050353 1998

  64. [64]

    Jakubowska , author M

    author author K. Jakubowska , author M. Pecul , \ and\ author K. Ruud ,\ title title Vibrational Corrections to NMR Spin–Spin Coupling Constants from Relativistic Four-Component DFT Calculations , \ 10.1021/acs.jpca.2c05019 journal journal J. Phys. Chem. A \ volume 126 ,\ pages 7013--7020 ( year 2022 ) NoStop

    work page doi:10.1021/acs.jpca.2c05019 2022

  65. [65]

    Faber , author J

    author author R. Faber , author J. Kaminsky , \ and\ author S. P. A. \ Sauer ,\ title title Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters , \ in\ 10.1039/9781782623816-00218 booktitle Gas Phase NMR ,\ editor edited by\ editor K. Jackowski \ and\ editor M. Jaszunski \ ( publisher The Royal Society of Chemistry ,\ year 2016 ...

    work page doi:10.1039/9781782623816-00218 2016

  66. [66]

    Ruud , author P.-O

    author author K. Ruud , author P.-O. \ strand , \ and\ author P. R. \ Taylor ,\ title title An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules , \ @noop journal journal J. Chem. Phys. \ volume 112 ,\ pages 2668--2683 ( year 2000 ) NoStop

    2000

  67. [67]

    Schneider \ and\ author W

    author author W. Schneider \ and\ author W. Thiel ,\ title title Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide , \ @noop journal journal Chem. Phys. Lett. \ volume 157 ,\ pages 367--373 ( year 1989 ) NoStop

    1989

  68. [68]

    Barone ,\ title title Anharmonic vibrational properties by a fully automated second-order perturbative approach , \ @noop journal journal J

    author author V. Barone ,\ title title Anharmonic vibrational properties by a fully automated second-order perturbative approach , \ @noop journal journal J. Phys. Chem. \ volume 122 ,\ pages 14108 ( year 2005 ) NoStop

    2005

  69. [69]

    Aidas , author C

    author author K. Aidas , author C. Angeli , author K. L. \ Bak , author V. Bakken , author R. Bast , author L. Boman , author O. Christiansen , author R. Cimiraglia , author S. Coriani , author P. Dahle , author E. K. \ Dalskov , author U. Ekstr \" o m , author T. Enevoldsen , author J. J. \ Eriksen , author P. Ettenhuber , author B. Fern \' a ndez , auth...

    2014

  70. [70]

    author author A. D. \ Becke ,\ title title A new mixing of hartree–fock and local density‐functional theories , \ 10.1063/1.464304 journal journal J. Chem. Phys. \ volume 98 ,\ pages 1372--1377 ( year 1993 ) NoStop

    doi:10.1063/1.464304 1993

  71. [71]

    author author D. L. \ Bryce \ and\ author J. Autschbach ,\ title title Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides , \ 10.1139/V09-040 journal journal Can. J. Chem. \ volume 87 ,\ pages 927--941 ( year 2009 ) NoStop

    work page doi:10.1139/v09-040 2009

  72. [72]

    Ernzerhof \ and\ author G

    author author M. Ernzerhof \ and\ author G. E. \ Scuseria ,\ title title Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional , \ 10.1063/1.478401 journal journal J. Chem. Phys. \ volume 110 ,\ pages 5029--5036 ( year 1999 ) NoStop

    doi:10.1063/1.478401 1999

  73. [73]

    Faber \ and\ author S

    author author R. Faber \ and\ author S. P. A. \ Sauer ,\ title title On the discrepancy between theory and experiment for the F–F spin–spin coupling constant of difluoroethyne , \ 10.1039/C2CP42198D journal journal Phys. Chem. Chem. Phys. \ volume 14 ,\ pages 16440--16447 ( year 2012 ) NoStop

    work page doi:10.1039/c2cp42198d 2012

  74. [74]

    Faber \ and\ author S

    author author R. Faber \ and\ author S. P. A. \ Sauer ,\ title title SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons , \ in\ 10.1063/1.4938843 booktitle AIP Conf. Proc. ,\ Vol.\ volume 1702 \ ( year 2015 )\ p.\ pages 090035 NoStop

    work page doi:10.1063/1.4938843 2015

  75. [75]

    Faber , author A

    author author R. Faber , author A. Buczek , author T. Kupka , \ and\ author S. P. A. \ Sauer ,\ title title On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water , \ 10.1080/00268976.2016.1210831 journal journal Mol. Phys. \ volume 115 ,\ pages 144--160 ( yea...

    arXiv 2016

  76. [76]

    author author S. P. A. \ Sauer , author V. S pirko , \ and\ author J. Oddershede ,\ title title The magnetizability and g-factor surfaces of ammonia , \ @noop journal journal Chem. Phys. \ volume 153 ,\ pages 189--200 ( year 1991 ) NoStop

    1991

  77. [77]

    author author S. P. A. \ Sauer , author V. S pirko , author I. Paidarov \' a , \ and\ author J. Oddershede ,\ title title The vibrational and temperature dependence of the magnetic properties of the oxonium ion (H3O ^+ ) , \ 10.1016/0301-0104(94)00080-8 journal journal Chem. Phys. \ volume 184 ,\ pages 1--11 ( year 1994 ) NoStop

    work page doi:10.1016/0301-0104(94)00080-8 1994

  78. [78]

    author author S. P. A. \ Sauer \ and\ author I. Paidarov \' a ,\ title title Calculations of magnetic hyperfine structure constants for the low-lying rovibrational levels of LiH, HF, CH ^+ , and BH , \ @noop journal journal Chem. Phys. \ volume 201 ,\ pages 405--425 ( year 1995 ) NoStop

    1995

  79. [79]

    author author S. P. A. \ Sauer , author V. S pirko , author I. Paidarov \' a , \ and\ author W. P. \ Kraemer ,\ title title The vibrational dependence of the hydrogen and oxygen nuclear magnetic shielding constants in OH ^- and OH ^- H2O , \ 10.1016/S0301-0104(96)00308-4 journal journal Chem. Phys. \ volume 214 ,\ pages 91--101 ( year 1997 ) NoStop

    work page doi:10.1016/s0301-0104(96)00308-4 1997

  80. [80]

    author author R. D. \ Wigglesworth , author W. T. \ Raynes , author S. P. A. \ Sauer , \ and\ author J. Oddershede ,\ title title The calculation and analysis of isotope effects on the nuclear spin-spin coupling constants of methane at various temperatures , \ 10.1080/002689797170635 journal journal Mol. Phys. \ volume 92 ,\ pages 77--88 ( year 1997 ) NoStop

    work page doi:10.1080/002689797170635 1997

Showing first 80 references.

This paper was first reviewed by deepseek-v4-flash on August 4, 2026.