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 |
OCSe | Carbonyl selenide |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||||||||||||||
density functional | LSDA | 0.01 | 0.01 | ||||||||||||||||||
BLYP | 0.01 | 0.01 | 0.01 | 0.01 | |||||||||||||||||
B1B95 | 0.01 | 0.01 | |||||||||||||||||||
B3LYP | 0.01 | 0.01 | |||||||||||||||||||
B3LYPultrafine | 0.01 | 0.01 | |||||||||||||||||||
B3PW91 | 0.01 | ||||||||||||||||||||
mPW1PW91 | 0.01 | 0.01 | |||||||||||||||||||
M06-2X | 0.01 | 0.01 | |||||||||||||||||||
PBE1PBE | 0.01 | 0.01 | |||||||||||||||||||
HSEh1PBE | 0.01 | 0.01 | 0.01 | 0.01 | |||||||||||||||||
TPSSh | 0.01 | 0.01 | |||||||||||||||||||
wB97X-D | 0.01 | ||||||||||||||||||||
B97D3 | 0.01 | ||||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.01 | 0.01 | ||||||||||||||||||
MP2=FULL | 0.01 | ||||||||||||||||||||
MP3=FULL | 0.01 | ||||||||||||||||||||
MP4 | 0.01 | ||||||||||||||||||||
MP4=FULL | 0.01 | ||||||||||||||||||||
B2PLYP | 0.01 | 0.01 | 0.01 | ||||||||||||||||||
B2PLYP=FULL | 0.01 | 0.01 | 0.01 | ||||||||||||||||||
B2PLYP=FULLultrafine | 0.01 | 0.01 | |||||||||||||||||||
Configuration interaction | CISD | 0.01 | 0.01 | 0.01 | |||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.01 | 0.01 | ||||||||||||||||||
QCISD(T)=FULL | 0.01 | 0.01 | |||||||||||||||||||
Coupled Cluster | CCD | 0.01 | |||||||||||||||||||
CCSD=FULL | 0.01 | ||||||||||||||||||||
CCSD(T) | 0.01 | ||||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.01 | ||||||||
density functional | PBE1PBE | 0.01 | ||||||||
wB97X-D | 0.01 |