(Q57566093)

https://api.crossref.org/works/10.1080%2F00268970512331339369

Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields†

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

A new parametrization of exchange–correlation generalized gradient approximation functionals

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

The role of the basis set: Assessing density functional theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Development of density functionals for thermochemical kinetics

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

New exchange-correlation density functionals: The role of the kinetic-energy density

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Fully ab initio atomization energy of benzene via Weizmann-2 theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

First principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Anharmonic force field, structure, and thermochemistry of CF2 and CCl2Electronic supplementary information (ESI) available: Force constants and thermochemical properties of CF2 and CCl2. See http://www.rsc.org/suppdata/cp/b2/b202865d/

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

A purely ab initio spectroscopic quality quartic force field for acetylene

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Definitive heat of formation of methylenimine, CH2?NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

An Accurate ab Initio Quartic Force Field for Formaldehyde and Its Isotopomers

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Accurate ab-Initio Quartic Force Fields for the Sulfur Compounds H2S, CS2, OCS, and CS

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Accurate ab initio quartic force fields for the N2O and CO2 molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

First principles computation of thermochemical properties beyond the harmonic approximation. II. Application to the amino radical NH2

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF4) and tetrafluorosilane (SiF4)

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Accurateab initioanharmonic force field and heat of formation for silane

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369

Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970512331339369