The structure of (H3N-HCI) is investigated by ab initio calculations using a number of different basis sets ranging from minimal to split valence, The effects of including a diffuse sp shell and d orbitals on CI are considered as well. The geometries of the complex and the isolated subunits are fully optimized, Minimal basis sets (STO-3G, STO-6G, and MINI-i) lead to an overestimate of the interaction between the subunits, Addition of d functions produces only a marginal improvement, The 3-21G, 3-21 +G, MIDI-I, and LP-31G split-valence sets erroneously predict an ion pair (H3NH+ ... -CI) in the equilibrium structure, a conclusion which is reversed by polarization of each basis. On the other hand, both the ion pair and (H 3 N···HCI) complexes...
An SCF ab initio study of the angular dependence and substituent effects upon the vicinal coupling c...
The geometries, energetics, and vibrational spectra are calculated for the two complexes at the SCF...
H2O–HCl is studied using a number of basis sets including 6‐31G∗∗ and variants which are augmented b...
The structure of (H3N–HCl) is investigated by ab initio calculations using a number of different bas...
Modifications of the standard 6-31G** basis set as recommended in the accompanying paper are found ...
The geometry of H3N-HOH is fully optimized by using a number of basis sets including 6-31G** and var...
The title complexes are studied by ab initio methods using double-ζ basis sets augmented by diffuse ...
Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes ar...
The effect of different types of core and valence polarization functions on the equilibrium geometry...
Ab initio calculations are carried out on the complexes H3N–LiF, H3N–LiCl and their analogs H3N–HF a...
Ab initio calculations are carried out for FH–PH3 and ClH–PH3 using a basis set including two sets o...
The utility of midbond functions in molecular calculations was tested in two cases where the correct...
An SCF ab initio study of the angular dependence and substituent effects upon the vicinal coupling c...
We describe a simple method to automate the geometric optimization of molecular orbital calculations...
The intermolecular electronic densities of the hydrogen-bonded complexes C2H4O···HX (X = F, CN, NC, ...
An SCF ab initio study of the angular dependence and substituent effects upon the vicinal coupling c...
The geometries, energetics, and vibrational spectra are calculated for the two complexes at the SCF...
H2O–HCl is studied using a number of basis sets including 6‐31G∗∗ and variants which are augmented b...
The structure of (H3N–HCl) is investigated by ab initio calculations using a number of different bas...
Modifications of the standard 6-31G** basis set as recommended in the accompanying paper are found ...
The geometry of H3N-HOH is fully optimized by using a number of basis sets including 6-31G** and var...
The title complexes are studied by ab initio methods using double-ζ basis sets augmented by diffuse ...
Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes ar...
The effect of different types of core and valence polarization functions on the equilibrium geometry...
Ab initio calculations are carried out on the complexes H3N–LiF, H3N–LiCl and their analogs H3N–HF a...
Ab initio calculations are carried out for FH–PH3 and ClH–PH3 using a basis set including two sets o...
The utility of midbond functions in molecular calculations was tested in two cases where the correct...
An SCF ab initio study of the angular dependence and substituent effects upon the vicinal coupling c...
We describe a simple method to automate the geometric optimization of molecular orbital calculations...
The intermolecular electronic densities of the hydrogen-bonded complexes C2H4O···HX (X = F, CN, NC, ...
An SCF ab initio study of the angular dependence and substituent effects upon the vicinal coupling c...
The geometries, energetics, and vibrational spectra are calculated for the two complexes at the SCF...
H2O–HCl is studied using a number of basis sets including 6‐31G∗∗ and variants which are augmented b...
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