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 |
S8 | Octasulfur |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.91 | 4.71 | 8.21 | 7.21 | 8.71 | 8.71 | 8.81 | 8.51 | 8.51 | 8.51 | 8.51 | 8.31 | 7.81 | 8.41 | 7.81 | 8.51 | 8.61 | 8.51 |
density functional | LSDA | 7.61 | 7.71 | 10.11 | 9.71 | 10.81 | 10.81 | 10.91 | 10.71 | 10.71 | 9.91 | 9.61 | 9.81 | 9.51 | |||||
BLYP | 8.31 | 10.41 | 9.91 | 16.81 | 11.01 | 11.11 | 11.01 | 10.91 | 10.21 | 10.41 | 10.11 | ||||||||
B1B95 | 6.51 | 9.21 | 8.81 | 9.81 | 9.91 | 9.91 | 9.91 | 9.91 | 9.31 | 8.81 | 9.11 | 8.61 | |||||||
B3LYP | 6.31 | 7.11 | 9.71 | 9.01 | 10.31 | 10.31 | 10.31 | 10.21 | 9.71 | 10.01 | 9.81 | 9.31 | 9.71 | 9.31 | 15.91 | 9.91 | |||
B3LYPultrafine | 10.21 | 9.71 | 10.01 | ||||||||||||||||
B3PW91 | 6.91 | 9.61 | 9.01 | 10.21 | 10.21 | 10.31 | 10.21 | 9.21 | 9.51 | 9.11 | |||||||||
mPW1PW91 | 6.31 | 6.51 | 9.41 | 8.71 | 10.01 | 10.01 | 10.11 | 10.01 | 10.01 | 9.01 | 9.41 | ||||||||
M06-2X | 8.41 | 8.91 | |||||||||||||||||
PBEPBE | 10.91 | 10.21 | |||||||||||||||||
PBEPBEultrafine | 10.91 | ||||||||||||||||||
PBE1PBE | 10.11 | ||||||||||||||||||
HSEh1PBE | 6.71 | 10.11 | 10.21 | 9.41 | |||||||||||||||
TPSSh | 16.11 | 16.11 | 15.61 | 15.61 | |||||||||||||||
wB97X-D | 15.11 | 15.61 | 15.71 | 15.61 | 15.71 | 15.71 | 15.21 | 15.21 | |||||||||||
B97D3 | 17.61 | 16.11 | 16.11 | 16.11 | 15.41 | 9.91 | 15.61 | 9.81 | |||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 6.11 | 9.11 | 8.21 | 15.61 | 9.51 | 9.71 | 15.51 | 9.61 | 8.91 | 8.31 | 8.61 | 8.11 | 8.81 | |||||
MP2=FULL | 6.11 | 9.01 | 8.21 | 9.51 | 9.51 | 9.61 | 8.21 | 8.51 | 8.71 | ||||||||||
MP3 | 8.91 | 15.61 | |||||||||||||||||
MP3=FULL | 15.61 | 15.61 | |||||||||||||||||
MP4 | 6.41 | 9.51 | |||||||||||||||||
B2PLYP | 10.01 | 15.61 | |||||||||||||||||
Configuration interaction | CID | 5.21 | 8.81 | ||||||||||||||||
CISD | 5.31 | 8.81 | |||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 5.81 | 8.51 | 7.81 | 9.01 | 9.01 | 9.21 | 8.91 | |||||||||||
QCISD(T) | 9.31 | ||||||||||||||||||
Coupled Cluster | CCD | 5.21 | 8.31 | 7.41 | 8.81 | 8.81 | 8.91 | 8.81 | |||||||||||
CCSD(T) | 9.31 | ||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.71 | 8.31 | 7.61 | 8.31 | 6.81 | 5.91 | 14.81 | ||
density functional | B1B95 | 9.11 | 9.61 | |||||||
B3LYP | 9.41 | 9.91 | 9.41 | 9.91 | 8.51 | 8.11 | 15.51 | |||
PBEPBE | 15.61 | |||||||||
Moller Plesset perturbation | MP2 | 8.91 | 8.91 | 8.51 | 8.81 | 8.01 | 7.21 | 14.71 |