Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Hydrogen bonds |
Dimer | H Donor | H Acceptor | comment | |||
---|---|---|---|---|---|---|
H2OHCOOH | Water formic acid dimer 1 | H2O | Water | HCOOH | Formic acid | to O-C |
3-21G | 6-31G* | 6-31+G** | 6-311G* | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 57.1 | 8.6 | 7.1 | 24.5 | 5.4 | -288.0 | 4.9 | 24.9 | ||
density functional | B3LYP | 66.3 | 34.1 | 27.2 | 30.5 | 5.7 | 27.0 | 21.8 | |||
B3LYPultrafine | 64.9 | 35.2 | 28.3 | 21.2 | |||||||
M06-2X | dnf | dnf | |||||||||
PBEPBE | 68.9 | 36.8 | 28.7 | 7.1 | 21.2 | ||||||
PBEPBEultrafine | 68.9 | 15.9 | 28.9 | 21.3 | |||||||
3-21G | 6-31G* | 6-31+G** | 6-311G* | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 62.3 | 15.2 | 12.7 | 40.0 | 10.7 | 30.1 | 15.8 | |||
B2PLYP=FULLultrafine | dnf | ||||||||||
Coupled Cluster | CCSD(T) | dnf | -1823.2 | dnf | dnf | dnf | |||||
3-21G | 6-31G* | 6-31+G** | 6-311G* | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 25.2 | ||||||||
density functional | B3LYP | 24.0 | ||||||||
PBEPBE | 24.0 | |||||||||
Moller Plesset perturbation | MP2 | 28.5 |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2pd) | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF_cp | 25.9 | 4.5 | 3.9 | 1.7 | 1.8 |
HF_cp_opt | 38.6 | 6.3 | 5.9 | 4.8 | 3.9 | |
density functional | B3LYP_cp | 22.5 | 23.1 | 22.1 | 1.0 | 17.8 |
B3LYP_cp_opt | 35.7 | 26.3 | 25.8 | 5.2 | 21.6 | |
B3LYPultrafine_cp | 22.6 | 23.2 | 22.2 | 18.0 | ||
B3LYPultrafine_cp_opt | 35.7 | 26.3 | 25.9 | 21.8 | ||
PBEPBE_cp | 22.2 | 23.2 | 22.1 | 2.3 | 18.0 | |
PBEPBE_cp_opt | 35.8 | 26.2 | 26.2 | 6.4 | 21.7 | |
PBEPBEultrafine_cp | 16.0 | 1.5 | 22.4 | 19.2 | ||
PBEPBEultrafine_cp_opt | 36.0 | 5.5 | 26.3 | 21.8 | ||
Moller Plesset perturbation | MP2_cp | 20.6 | 3.7 | 5.0 | 4.5 | 11.0 |
MP2_cp_opt | 36.7 | 6.3 | 7.9 | 8.7 | 14.0 | |
Coupled Cluster | CCSD(T)_cp | 29.7 | 34.0 | dnf | dnf | |
CCSD(T)_cp_opt | dnf | dnf | dnf | dnf | dnf |