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 |
C4H4Se | selenophene |
CH3SeCH3 | dimethylselenide |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.31 | 2.01 | 1.11 | 1.61 | 0.51 | 0.51 | 0.51 | 0.91 | 0.81 | 0.11 | 0.71 | 1.01 | 0.71 | 0.71 | 0.61 | 0.71 | 0.71 | 0.71 |
density functional | BLYP | 0.81 | 1.71 | 1.01 | 1.71 | 0.61 | 0.61 | 0.61 | 1.11 | 1.01 | 0.11 | 0.91 | 1.11 | 0.91 | 1.01 | 0.91 | 1.01 | 0.91 | 1.01 |
B1B95 | 0.81 | 0.51 | 0.51 | 1.31 | 0.11 | 0.11 | 0.01 | 0.51 | 0.41 | 0.61 | 0.31 | 0.51 | 0.31 | 0.31 | 0.31 | 0.31 | 0.31 | 0.31 | |
B3LYP | 0.91 | 1.71 | 0.91 | 1.51 | 0.41 | 0.41 | 0.41 | 0.91 | 0.81 | 0.31 | 0.71 | 0.91 | 0.71 | 0.71 | 0.71 | 0.71 | 0.71 | 0.71 | |
B3LYPultrafine | 1.71 | 0.41 | 0.41 | 0.41 | 0.91 | 0.31 | 0.71 | 0.91 | 0.71 | 0.81 | 0.71 | 0.71 | 0.71 | 0.71 | |||||
B3PW91 | 0.81 | 1.51 | 0.61 | 1.21 | 0.01 | 0.01 | 0.01 | 0.51 | 0.51 | 0.61 | 0.31 | 0.61 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | |
mPW1PW91 | 0.81 | 1.51 | 0.51 | 1.21 | 0.01 | 0.01 | 0.01 | 0.51 | 0.41 | 0.61 | 0.31 | 0.51 | 0.31 | 0.31 | 0.31 | 0.31 | 0.31 | 0.31 | |
M06-2X | 0.91 | 1.71 | 0.91 | 1.31 | 0.21 | 0.11 | 0.11 | 0.71 | 0.61 | 0.41 | 0.81 | 0.51 | 0.61 | 0.51 | 0.61 | 0.51 | 0.61 | ||
PBEPBE | 0.71 | 1.41 | 0.51 | 1.31 | 0.11 | 0.11 | 0.11 | 0.61 | 0.51 | 0.61 | 0.41 | 0.61 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | |
PBEPBEultrafine | 1.41 | 0.11 | 0.11 | 0.11 | 0.61 | 0.61 | 0.41 | 0.61 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | |||||
PBE1PBE | 0.81 | 0.51 | 0.51 | 1.21 | 0.11 | 0.11 | 0.11 | 0.41 | 0.41 | 0.71 | 0.21 | 0.51 | 0.21 | 0.31 | 0.21 | 0.21 | 0.31 | 0.21 | |
HSEh1PBE | 0.81 | 1.51 | 0.51 | 1.21 | 0.01 | 0.01 | 0.01 | 0.51 | 0.41 | 0.61 | 0.31 | 0.51 | 0.31 | 0.31 | 0.31 | 0.31 | 0.31 | 0.31 | |
TPSSh | 0.91 | 1.51 | 0.61 | 1.31 | 0.11 | 0.11 | 0.11 | 0.51 | 0.51 | 0.61 | 0.31 | 0.61 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | ||
wB97X-D | 0.81 | 1.51 | 0.71 | 1.31 | 0.11 | 0.11 | 0.11 | 0.61 | 0.61 | 0.51 | 0.41 | 0.71 | 0.41 | 0.51 | 0.41 | 0.51 | 0.41 | 0.41 | |
B97D3 | 1.11 | 1.71 | 0.81 | 1.51 | 0.41 | 0.41 | 0.31 | 0.81 | 0.81 | 0.31 | 0.61 | 0.91 | 0.61 | 0.71 | 0.71 | 0.71 | 0.71 | ||
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.91 | 1.71 | 0.71 | 1.31 | 0.11 | 0.01 | 0.11 | 0.01 | 0.01 | 0.91 | 0.21 | 0.21 | 0.11 | 0.21 | 0.21 | 0.31 | 0.11 | 0.31 |
MP2=FULL | 0.91 | 1.71 | 0.71 | 1.31 | 0.21 | 0.21 | 0.21 | 0.01 | 0.01 | 1.41 | 0.31 | 0.31 | 0.11 | 0.31 | 0.21 | 0.31 | 0.21 | ||
MP3 | 0.61 | 0.51 | 0.41 | 0.91 | 0.61 | 0.41 | 0.51 | ||||||||||||
MP3=FULL | 2.21 | 1.21 | 1.81 | 0.51 | 0.51 | 0.51 | 0.61 | 0.61 | 0.71 | 0.31 | 0.91 | 0.51 | 0.41 | 0.41 | 0.41 | 0.51 | |||
MP4 | 2.01 | 0.41 | 0.41 | 0.21 | 0.61 | 0.31 | 0.11 | 0.31 | 0.11 | 0.31 | |||||||||
MP4=FULL | 2.01 | 0.21 | 0.31 | 0.01 | 0.31 | 0.11 | 0.21 | 0.11 | 0.21 | ||||||||||
B2PLYP | 0.91 | 1.71 | 0.81 | 1.51 | 0.31 | 0.31 | 0.31 | 0.61 | 0.61 | 0.51 | 0.41 | 0.71 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | |
B2PLYP=FULL | 0.91 | 1.71 | 0.81 | 1.41 | 0.21 | 0.21 | 0.21 | 0.61 | 0.61 | 0.61 | 0.41 | 0.71 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | 0.41 | |
B2PLYP=FULLultrafine | 0.91 | 1.71 | 0.81 | 1.51 | 0.21 | 0.21 | 0.61 | 0.61 | 0.61 | 0.41 | 0.71 | 0.41 | 0.41 | 0.41 | |||||
Configuration interaction | CID | 2.11 | 1.11 | 1.71 | 0.41 | 0.61 | 0.41 | 0.51 | 0.41 | 0.41 | |||||||||
CISD | 2.01 | 1.11 | 1.71 | 0.41 | 0.61 | 0.41 | 0.41 | 0.41 | |||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.21 | 1.31 | 1.91 | 0.61 | 0.71 | 0.61 | 0.71 | 0.71 | 0.21 | 0.51 | 0.91 | 0.61 | 0.51 | 0.51 | 0.41 | 0.61 | 0.41 | |
QCISD(T) | 0.61 | 0.61 | 0.41 | 0.81 | 0.61 | 0.41 | 0.51 | 0.51 | |||||||||||
QCISD(T)=FULL | 0.41 | 0.41 | 0.31 | 0.51 | 0.41 | 0.41 | |||||||||||||
Coupled Cluster | CCD | 2.21 | 1.31 | 1.81 | 0.61 | 0.61 | 0.61 | 0.71 | 0.71 | 0.31 | 0.51 | 0.91 | 0.61 | 0.41 | 0.51 | 0.51 | |||
CCSD | 0.61 | 0.61 | 0.61 | 0.71 | 0.71 | 0.31 | 0.51 | 0.91 | 0.61 | 0.51 | 0.51 | 0.41 | 0.61 | ||||||
CCSD=FULL | 0.51 | 0.71 | 0.41 | 1.01 | 0.61 | 0.41 | 0.51 | 0.41 | 0.51 | ||||||||||
CCSD(T) | 0.61 | 0.61 | 0.51 | 0.61 | 0.61 | 0.41 | 0.41 | 0.81 | 0.61 | 0.31 | 0.41 | 0.51 | |||||||
CCSD(T)=FULL | 0.41 | 0.31 | 0.51 | 0.41 | 0.41 | 0.31 | 0.51 | ||||||||||||
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-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 | 1.11 | 1.51 | 1.61 | 1.51 | 0.71 | ||||
density functional | BLYP | 0.91 | ||||||||
B1B95 | 0.31 | |||||||||
B3LYP | 1.11 | 1.41 | 1.41 | 1.31 | 0.71 | |||||
B3LYPultrafine | 0.71 | |||||||||
B3PW91 | 0.41 | |||||||||
mPW1PW91 | 0.31 | |||||||||
M06-2X | 0.61 | |||||||||
PBEPBE | 0.41 | |||||||||
PBEPBEultrafine | 0.41 | |||||||||
PBE1PBE | 0.21 | |||||||||
HSEh1PBE | 0.31 | |||||||||
TPSSh | 0.41 | |||||||||
wB97X-D | 0.91 | 1.31 | 1.41 | 1.31 | 0.41 | |||||
B97D3 | 0.71 | |||||||||
Moller Plesset perturbation | MP2 | 0.81 | 1.31 | 1.21 | 1.11 | 0.21 | ||||
MP2=FULL | 0.21 | |||||||||
MP3 | 0.41 | |||||||||
MP3=FULL | 0.41 | |||||||||
MP4 | 0.11 | |||||||||
MP4=FULL | 0.11 | |||||||||
B2PLYP | 0.41 | |||||||||
B2PLYP=FULL | 0.41 | |||||||||
B2PLYP=FULLultrafine | 0.41 | |||||||||
Configuration interaction | CID | 0.41 | ||||||||
CISD | 0.41 | |||||||||
Quadratic configuration interaction | QCISD | 0.51 | ||||||||
QCISD(T)=FULL | 0.31 | |||||||||
Coupled Cluster | CCD | 0.41 | ||||||||
CCSD | 0.51 | |||||||||
CCSD=FULL | 0.51 | |||||||||
CCSD(T) | 0.41 |