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 |
OCS | Carbonyl sulfide |
OCS+ | Carbonyl sulfide cation |
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.01 | ||||||||||||||||||||
density functional | BLYP | 0.01 | ||||||||||||||||||||
B1B95 | 0.01 | 0.01 | ||||||||||||||||||||
B3LYP | 0.01 | 0.01 | ||||||||||||||||||||
B3LYPultrafine | 0.01 | 0.01 | ||||||||||||||||||||
B3PW91 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||||||||||||||||
mPW1PW91 | 0.01 | |||||||||||||||||||||
M06-2X | 0.01 | 0.01 | 0.01 | |||||||||||||||||||
PBEPBE | 0.01 | 0.01 | 0.01 | |||||||||||||||||||
PBEPBEultrafine | 0.01 | 0.01 | ||||||||||||||||||||
PBE1PBE | 0.01 | 0.01 | 0.01 | 0.01 | ||||||||||||||||||
HSEh1PBE | 0.01 | 0.01 | ||||||||||||||||||||
TPSSh | 0.01 | |||||||||||||||||||||
B97D3 | 0.01 | |||||||||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.01 | ||||||||||||||||||||
MP2=FULL | 0.01 | |||||||||||||||||||||
MP3=FULL | 0.01 | |||||||||||||||||||||
B2PLYP | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||||||||||||||||
B2PLYP=FULL | 0.01 | 0.01 | 0.01 | |||||||||||||||||||
B2PLYP=FULLultrafine | 0.01 | 0.01 | 0.01 | |||||||||||||||||||
Configuration interaction | CID | 0.01 | 0.01 | 0.01 | ||||||||||||||||||
CISD | 0.01 | 0.01 | 0.01 | |||||||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.01 | ||||||||||||||||||||
QCISD(T) | 0.01 | |||||||||||||||||||||
QCISD(T)=FULL | 0.01 | |||||||||||||||||||||
QCISD(TQ) | 0.01 | 0.01 | ||||||||||||||||||||
QCISD(TQ)=FULL | 0.01 | |||||||||||||||||||||
Coupled Cluster | CCD | 0.01 | ||||||||||||||||||||
CCSD | 0.01 | 0.01 | 0.01 | 0.01 | ||||||||||||||||||
CCSD(T) | 0.01 | 0.01 | ||||||||||||||||||||
CCSD(T)=FULL | 0.01 | 0.01 | ||||||||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | 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 | 0.01 | |||||||
density functional | B1B95 | 0.01 | ||||||||
mPW1PW91 | 0.01 | |||||||||
wB97X-D | 0.01 | |||||||||
Moller Plesset perturbation | MP2 | 0.01 | 0.01 | 0.01 | ||||||
MP3 | 0.01 | |||||||||
Coupled Cluster | CCSD=FULL | 0.01 |