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 |
CHSNH2 | thioformamide |
C2H2N2S | 1,3,4-Thiadiazole |
HNCS | Isothiocyanic acid |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.52 | 0.51 | 1.21 | 0.91 | 1.62 | 1.72 | 1.62 | 1.92 | 2.02 | 1.72 | 1.72 | 2.52 | 1.42 | 1.72 | 1.32 | 1.62 |
density functional | BLYP | 4.42 | 2.22 | 1.62 | 0.52 | 0.72 | 0.62 | 0.72 | 0.72 | 0.72 | 0.62 | 0.62 | 0.62 | 0.72 | 0.62 | 0.92 | 0.62 |
B1B95 | 3.12 | 0.81 | 0.81 | 3.12 | 0.52 | 0.52 | 0.62 | 0.82 | 0.92 | 0.62 | 0.72 | 0.92 | 0.52 | 0.72 | 0.42 | 0.72 | |
B3LYP | 3.42 | 0.11 | 2.92 | 1.92 | 0.52 | 0.62 | 0.62 | 0.82 | 0.82 | 0.62 | 0.72 | 0.92 | 0.52 | 0.72 | 0.52 | 0.72 | |
B3LYPultrafine | 0.11 | 0.62 | 0.62 | 0.62 | 0.92 | 0.62 | 0.72 | 0.92 | 0.52 | 0.72 | 0.52 | 0.72 | |||||
B3PW91 | 3.42 | 0.11 | 3.32 | 2.02 | 0.52 | 0.62 | 0.62 | 0.82 | 0.82 | 0.62 | 0.72 | 0.82 | 0.52 | 0.62 | 0.42 | 0.62 | |
mPW1PW91 | 3.22 | 0.11 | 0.81 | 2.42 | 0.52 | 0.62 | 0.62 | 0.82 | 0.92 | 0.62 | 0.82 | 0.92 | 0.52 | 0.72 | 0.42 | 0.72 | |
M06-2X | 2.72 | 0.01 | 0.71 | 0.31 | 0.72 | 0.82 | 0.72 | 1.02 | 1.12 | 0.92 | 0.71 | 1.32 | 0.52 | 0.92 | 0.32 | 0.82 | |
PBEPBE | 4.22 | 2.42 | 1.82 | 0.62 | 0.62 | 0.62 | 0.72 | 0.62 | 0.62 | 0.52 | 0.52 | 0.52 | 0.62 | 0.52 | 0.82 | 0.52 | |
PBEPBEultrafine | 2.42 | 0.62 | 0.62 | 0.72 | 0.62 | 0.52 | 0.52 | 0.52 | 0.62 | 0.52 | 0.82 | 0.52 | |||||
PBE1PBE | 3.22 | 0.81 | 0.81 | 2.52 | 0.52 | 0.52 | 0.62 | 0.82 | 0.82 | 0.62 | 0.72 | 0.82 | 0.42 | 0.62 | 0.42 | 0.62 | |
HSEh1PBE | 3.22 | 0.11 | 0.81 | 2.42 | 0.52 | 0.62 | 0.52 | 0.82 | 0.82 | 0.62 | 0.72 | 0.92 | 0.42 | 0.72 | 0.42 | 0.62 | |
TPSSh | 4.02 | 3.02 | 2.02 | 0.92 | 0.52 | 0.52 | 0.62 | 0.62 | 0.52 | 0.42 | 0.52 | 0.52 | 0.52 | 0.42 | 0.62 | 0.42 | |
wB97X-D | 3.12 | 0.11 | 0.81 | 0.41 | 0.62 | 0.62 | 0.62 | 0.92 | 1.02 | 0.72 | 0.82 | 1.02 | 0.52 | 0.82 | 0.42 | 0.72 | |
B97D3 | 4.32 | 2.22 | 1.62 | 0.32 | 0.62 | 0.62 | 0.72 | 0.62 | 0.62 | 0.52 | 0.52 | 0.52 | 0.72 | 0.52 | 0.82 | 0.52 | |
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 | ||
Moller Plesset perturbation | MP2 | 4.62 | 2.32 | 1.52 | 1.02 | 0.92 | 1.02 | 1.22 | 0.72 | 0.72 | 0.42 | 0.42 | 0.42 | 0.92 | 0.52 | 0.92 | 0.42 |
MP2=FULL | 4.62 | 2.32 | 1.52 | 0.92 | 0.82 | 0.92 | 1.02 | 0.72 | 0.72 | 0.62 | 0.42 | 0.42 | 0.82 | 0.42 | 0.82 | 0.42 | |
MP3 | 0.62 | 0.82 | 0.62 | 0.62 | 0.52 | 0.72 | |||||||||||
MP3=FULL | 0.41 | 0.91 | 1.42 | 0.62 | 0.72 | 0.72 | 0.82 | 0.82 | 1.12 | 0.82 | 0.72 | 0.52 | 0.92 | 0.52 | 0.72 | ||
MP4 | 1.72 | 1.22 | 0.92 | 0.62 | 0.72 | 1.12 | 0.62 | 1.02 | 0.62 | ||||||||
MP4=FULL | 1.82 | 1.12 | 0.92 | 0.52 | 1.02 | 0.52 | 1.02 | 0.52 | |||||||||
B2PLYP | 3.92 | 3.32 | 2.22 | 0.82 | 0.62 | 0.62 | 0.72 | 0.72 | 0.72 | 0.42 | 0.52 | 0.52 | 0.52 | 0.52 | 0.52 | 0.42 | |
B2PLYP=FULL | 3.92 | 3.32 | 2.22 | 0.82 | 0.52 | 0.52 | 0.62 | 0.72 | 0.72 | 0.52 | 0.52 | 0.62 | 0.52 | 0.52 | 0.52 | 0.52 | |
B2PLYP=FULLultrafine | 3.92 | 0.11 | 0.81 | 0.51 | 0.71 | 0.52 | 0.62 | 0.72 | 0.72 | 0.52 | 0.62 | 0.62 | 0.61 | 0.71 | 0.52 | 0.61 | |
Configuration interaction | CID | 0.51 | 1.11 | 2.12 | 0.82 | 1.12 | 1.02 | 0.72 | 1.02 | ||||||||
CISD | 0.41 | 1.01 | 1.62 | 0.82 | 1.02 | 1.02 | 0.72 | 1.02 | |||||||||
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 | ||
Quadratic configuration interaction | QCISD | 0.21 | 2.92 | 0.52 | 0.62 | 0.72 | 0.82 | 0.72 | 0.72 | 0.52 | 0.52 | 0.42 | 0.52 | 0.62 | 0.42 | 0.52 | |
QCISD(T) | 0.82 | 0.62 | 0.42 | 0.42 | 0.62 | 0.42 | 0.62 | 0.32 | |||||||||
QCISD(T)=FULL | 0.72 | 0.92 | 0.42 | 0.62 | 0.42 | 0.62 | 0.32 | ||||||||||
Coupled Cluster | CCD | 0.51 | 1.01 | 1.22 | 0.72 | 0.82 | 0.82 | 0.82 | 0.92 | 0.72 | 0.72 | 0.72 | 0.62 | 0.72 | 0.52 | 0.72 | |
CCSD | 0.62 | 0.72 | 0.82 | 0.72 | 0.72 | 0.62 | 0.62 | 0.52 | 0.52 | 0.62 | 0.52 | 0.61 | |||||
CCSD=FULL | 0.62 | 1.02 | 0.71 | 0.62 | 0.52 | 0.82 | 0.11 | 0.72 | |||||||||
CCSD(T) | 0.82 | 0.82 | 1.12 | 0.62 | 0.62 | 0.32 | 0.42 | 0.32 | 0.62 | 0.42 | 0.62 | 0.32 | |||||
CCSD(T)=FULL | 0.72 | 0.42 | 0.32 | 0.61 | 0.31 | 0.62 | 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 | aug-cc-pVDZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.61 | 0.81 | 0.71 | 1.42 | 0.91 | 0.91 | 1.72 | ||
density functional | BLYP | 0.62 | ||||||||
B1B95 | 0.82 | |||||||||
B3LYP | 0.21 | 0.62 | 0.21 | 0.42 | 0.41 | 0.51 | 0.82 | |||
B3LYPultrafine | 0.82 | |||||||||
B3PW91 | 0.72 | |||||||||
mPW1PW91 | 0.82 | |||||||||
M06-2X | 0.92 | |||||||||
PBEPBE | 0.52 | |||||||||
PBEPBEultrafine | 0.52 | |||||||||
PBE1PBE | 0.72 | |||||||||
HSEh1PBE | 0.72 | |||||||||
TPSSh | 0.52 | |||||||||
wB97X-D | 0.01 | 0.32 | 0.11 | 0.42 | 0.31 | 0.31 | 0.82 | |||
B97D3 | 0.52 | |||||||||
Moller Plesset perturbation | MP2 | 0.42 | 1.32 | 0.42 | 1.12 | 0.92 | 0.62 | 0.52 | ||
MP2=FULL | 0.52 | |||||||||
MP3 | 0.72 | |||||||||
MP3=FULL | 0.82 | |||||||||
MP4 | 0.61 | |||||||||
MP4=FULL | 0.52 | |||||||||
B2PLYP | 0.52 | |||||||||
B2PLYP=FULL | 0.62 | |||||||||
B2PLYP=FULLultrafine | 0.62 | |||||||||
Configuration interaction | CID | 1.12 | ||||||||
CISD | 1.02 | |||||||||
Quadratic configuration interaction | QCISD | 0.62 | ||||||||
QCISD(T) | 0.01 | |||||||||
QCISD(T)=FULL | 0.42 | |||||||||
Coupled Cluster | CCD | 0.82 | ||||||||
CCSD | 0.62 | |||||||||
CCSD=FULL | 0.82 | |||||||||
CCSD(T) | 0.42 | |||||||||
CCSD(T)=FULL | 0.21 |