Comment on “On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy” [J. Chem. Phys. 104, 8821 (1996)]

1998 ◽  
Vol 109 (3) ◽  
pp. 1198-1200 ◽  
Author(s):  
Krzysztof Szalewicz ◽  
Bogumil Jeziorski
Keyword(s):  
Error Correction ◽  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Chem Phys ◽  
Basis Set ◽  
Intermolecular Interaction Energy ◽  
Relaxation Energy ◽  
Basis Set Superposition Error

scholarly journals THEORETICAL STUDY ON THE INTERMOLECULAR INTERACTIONS OF 1,1-DIAMINO-2,2-DINITROETHYLENE WITH NH3 AND H2O

2019 ◽  
Vol 49 (4) ◽  
pp. 241-248
Author(s):  
Hongchen Du ◽  
Y. Liu ◽  
J. Liu
Keyword(s):  
Density Functional Theory ◽  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Basis Set ◽  
Intermolecular Interaction Energy ◽  
Functional Theory ◽  
Basis Set Superposition Error

Density Functional Theory (DFT) and dispersion-corrected density functional theory (DFT-D) were used to study the intermolecular interactions of 1,1-diamino-2,2-dinitroethylene FOX-7/NH3and FOX-7/H2O supermolecules. The geometries optimized from DFT and DFT-D methods are similar.Six optimized supermolecules were characterized to be local energy minima on potential energy surfaces without imaginary frequencies. The intermolecular interaction energy (binding energy) was calculated with basis set superposition error (BSSE) correction. The largest corrected intermolecular interaction energy is FOX-7/NH3 (-43.76 kJ×mol-1), indicating that the interaction between FOX-7 and NH3 is stronger than that of FOX-7/H2O. The same conclusion is obtained from the studies on the infrared spectrum and frontier orbitals.

AN AB INITIO STUDY OF INTERMOLECULAR INTERACTION OF HYDROGEN FLUORIDE TETRAMER

2006 ◽  
Vol 05 (02) ◽  
pp. 187-196 ◽  
Author(s):  
JINSHAN LI
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Density Functional ◽  
Ring Structure ◽  
Membered Ring ◽  
Basis Set ◽  
Intermolecular Interaction Energy ◽  
B3lyp Method ◽  
Three Body ◽  
Intermolecular Distances

Possible HF tetramer geometries have been optimized employing the density functional B3LYP method and the aug-cc-pVQZ basis set. Deformation energy has been calculated at the B3LYP/aug-cc-pVQZ level. After the BSSE correction with the CP method, two-body intermolecular interaction energy, three-body nonadditive intermolecular interaction energy, and four-body nonadditive intermolecular interaction energy (Δ E c[4]) have been obtained at the levels of B3LYP/aug-cc–pVQZ, B3LYP/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ, and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ. Calculated results show that the three-body nonadditive intermolecular interaction energy is important for the optimized structures of HF tetramer. At the MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ level, the four-body nonadditive intermolecular interaction strength arrives at -4.5kJ/mol in the optimized eight-membered ring structure, but is extremely weak in other optimized structures. The comparison between MP2 and B3LYP calculated intermolecular interaction energies shows that the B3LYP method is applicable to the calculation of the intermolecular interaction energy of HF tetramer when the basis set reaches aug-cc-pVTZ. ΔEc[4] occupies 8–32% of the total intermolecular interaction energy when the intermolecular distances of the eight-membered ring structure are in the range of 1.06–1.37 Å.

scholarly journals Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

2021 ◽  
Author(s):  
Katarzyna Madajczyk ◽  
Piotr Zuchowski ◽  
Filip Brzęk ◽  
Łukasz Rajchel ◽  
Dariusz Kędziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Basis Set ◽  
Interaction Energies ◽  
Intermolecular Interaction Energy ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

<div>We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24x5 dataset. The dataset consists of high-spin dimers up to eleven atoms selected to assure diversity with respect to interactions types: dispersion, electrostatics and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation aug-cc-pVQZ--> aug-cc-pV5Z.</div>

scholarly journals Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

2021 ◽  
Author(s):  
Katarzyna Madajczyk ◽  
Piotr Zuchowski ◽  
Filip Brzęk ◽  
Łukasz Rajchel ◽  
Dariusz Kędziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Basis Set ◽  
Interaction Energies ◽  
Intermolecular Interaction Energy ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

<div>We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24x5 dataset. The dataset consists of high-spin dimers up to eleven atoms selected to assure diversity with respect to interactions types: dispersion, electrostatics and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation aug-cc-pVQZ--> aug-cc-pV5Z.</div>

scholarly journals Intermolecular Interaction in Methylene Halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) Dimers

Molecules ◽  
2019 ◽  
Vol 24 (9) ◽  
pp. 1810
Author(s):  
László Almásy ◽  
Attila Bende
Keyword(s):  
Intermolecular Interaction ◽  
Nearest Neighbor ◽  
Molecular System ◽  
Bond Distance ◽  
Basis Set ◽  
Energy Curve ◽  
Intermolecular Interaction Energy ◽  
Basis Set Superposition Error ◽  
Counterpoise Method ◽  
High Level

The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and diiodomethane dimers has been investigated using high level quantum chemical methods. The potential energy curve of intermolecular interaction along the C⋯C bond distance obtained using the coupled-cluster theory with singles, doubles, and perturbative triples excitations CCSD(T) were compared with values given by the same method, but applying the local (LCCSD(T)) and the explicitly correlated (CCSD(T)-F12) approximations. The accuracy of other theoretical methods—Hartree–Fock (HF), second order Møller–Plesset perturbation (MP2), and dispersion corrected DFT theory—were also presented. In the case of MP2 level, the canonical and the local-correlation cases combined with the density-fitting technique (DF-LMP2)theories were considered, while for the dispersion-corrected DFT, the empirically-corrected BLYP-D and the M06-2Xexchange-correlation functionals were applied. In all cases, the aug-cc-pVTZ basis set was used, and the results were corrected for the basis set superposition error (BSSE) using the counterpoise method. For each molecular system, several dimer geometries were found, and their mutual orientations were compared with the nearest neighbor orientations obtained in recent neutron scattering studies. The nature of the intermolecular interaction energy was discussed.

DENSITY FUNCTIONAL THEORY STUDY OF THE INTERACTION BETWEEN 3-NITRO-1,2,4-TRIAZOLE-5-ONE AND WATER

2005 ◽  
Vol 04 (03) ◽  
pp. 849-856 ◽  
Author(s):  
GUO-YONG FANG ◽  
LI-NA XU ◽  
XIN-GEN HU ◽  
XIN-HUA LI ◽  
HE-MING XIAO ◽  
...  
Keyword(s):  
Intermolecular Interaction ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Zero Point ◽  
Dft Method ◽  
Basis Set ◽  
Statistical Thermodynamic ◽  
Intermolecular Interaction Energy ◽  
Point Energy ◽  
Basis Set Superposition Error

Three fully optimized geometries of 3-nitro-1,2,4-triazol-5-one (NTO)-H2O complexes have been obtained with density function theory (DFT) method at the B3LYP/6-311++G** level. The intermolecular interaction energy is calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction of the NTO–H2O complexes is -30.14 KJ/mol. Electrons in complex systems transfer from H2O to NTO . The strong hydrogen bonds contribute to the interaction energies dominantly. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomer to complexes with the temperature ranging from 200 K to 800 K have been obtained using the statistical thermodynamic method. It is found that three NTO –water complexes can be produced spontaneously from NTO and H2O at lower temperature.

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

2021 ◽  
Vol 154 (13) ◽  
pp. 134106
Author(s):  
Katarzyna Madajczyk ◽  
Piotr S. Żuchowski ◽  
Filip Brzȩk ◽  
Łukasz Rajchel ◽  
Dariusz Kȩdziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Intermolecular Interaction Energy
Sign in / Sign up

Export Citation Format

Share Document