Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
FOO | Dioxygen monofluoride radical |
FOO+ | Fluorine dioxide cation |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 27.71 | 26.71 | |||||||||||||||
density functional | LSDA | 6.51 | ||||||||||||||||
BLYP | 0.31 | 0.31 | 1.01 | 1.31 | 0.91 | 1.21 | 1.01 | |||||||||||
B3LYP | 1.81 | 1.91 | 0.51 | 0.21 | 0.21 | 0.01 | 0.41 | 0.31 | 0.41 | 0.11 | ||||||||
B3LYPultrafine | 0.11 | |||||||||||||||||
B3PW91 | 1.71 | 1.71 | 0.31 | 0.11 | 0.21 | 0.01 | 0.41 | 0.31 | 0.11 | |||||||||
mPW1PW91 | 2.21 | 0.41 | 0.61 | 0.21 | ||||||||||||||
M06-2X | 3.71 | 1.51 | 1.21 | |||||||||||||||
PBEPBE | 0.81 | |||||||||||||||||
PBE1PBE | 0.51 | |||||||||||||||||
HSEh1PBE | 2.11 | 0.41 | 0.21 | 0.21 | ||||||||||||||
TPSSh | 0.21 | 0.31 | 0.11 | 0.21 | ||||||||||||||
wB97X-D | 0.61 | 1.01 | 0.91 | 0.71 | 0.61 | 0.91 | 1.01 | 1.11 | ||||||||||
B97D3 | 0.31 | 1.01 | 1.11 | 1.21 | 0.91 | 1.41 | 1.01 | 1.01 | 1.11 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.91 | 4.91 | 3.01 | 0.61 | 1.61 | 1.31 | 0.91 | 1.31 | 1.11 | ||||||||
MP2=FULL | 1.61 | 1.31 | 0.91 | 3.01 | ||||||||||||||
MP3 | 1.31 | |||||||||||||||||
MP3=FULL | 1.31 | 1.11 | ||||||||||||||||
MP4 | 1.81 | 6.31 | ||||||||||||||||
B2PLYP | 0.71 | 1.21 | ||||||||||||||||
Configuration interaction | CID | 2.51 | ||||||||||||||||
CISD | 2.31 | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 4.11 | 0.81 | 0.61 | ||||||||||||||
QCISD(T) | 1.21 | |||||||||||||||||
Coupled Cluster | CCD | 2.41 | ||||||||||||||||
CCSD(T) | 1.01 | 0.91 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | 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 | 4.81 | ||||||||
density functional | B1B95 | 0.31 | ||||||||
B3LYP | 0.21 | |||||||||
PBEPBE | 1.01 | |||||||||
Moller Plesset perturbation | MP2 | 0.91 |