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 |
C3H6O | 2-Propen-1-ol |
C3H8O2 | 1,3-Propanediol |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 64.43 | 63.83 | 63.83 | 63.93 | 64.13 | 64.13 | 52.51 | 64.13 | 64.13 | 64.13 | 67.22 | 52.71 | 64.13 | 64.13 | 64.13 | 64.13 | 69.12 |
density functional | LSDA | 70.22 | 64.03 | 69.62 | 69.22 | 64.23 | 64.23 | 64.33 | 64.13 | 64.23 | 64.23 | 52.81 | 64.33 | 64.23 | 64.23 | 52.81 | ||
BLYP | 64.63 | 64.13 | 64.13 | 64.13 | 69.72 | 64.33 | 64.43 | 64.23 | 64.23 | 64.33 | 52.51 | 64.33 | 64.33 | |||||
B1B95 | 64.73 | 64.03 | 64.03 | 64.13 | 64.33 | 64.33 | 64.43 | 64.23 | 64.33 | 52.61 | 52.71 | 64.33 | 64.33 | 52.41 | 52.71 | |||
B3LYP | 64.73 | 64.03 | 64.03 | 64.03 | 64.23 | 64.33 | 64.33 | 64.23 | 64.23 | 64.33 | 52.71 | 64.23 | 64.33 | 64.33 | 64.33 | |||
B3LYPultrafine | 50.61 | 52.51 | 52.51 | 52.51 | 52.41 | 52.71 | 52.41 | 64.33 | 52.31 | 64.23 | ||||||||
B3PW91 | 64.73 | 64.03 | 64.03 | 64.03 | 52.61 | 64.33 | 64.33 | 64.23 | 64.23 | 64.33 | 52.91 | 64.33 | 64.33 | |||||
mPW1PW91 | 64.73 | 63.93 | 63.93 | 64.03 | 52.51 | 64.33 | 64.33 | 64.23 | 64.23 | 64.33 | 52.81 | 64.33 | 64.33 | 52.51 | 52.81 | |||
M06-2X | 52.31 | 50.41 | 69.62 | 51.41 | 52.21 | 52.21 | 52.21 | 52.11 | 52.11 | 52.31 | 52.31 | 52.21 | 52.31 | 52.11 | 52.41 | |||
PBEPBE | 64.73 | 64.03 | 64.03 | 64.13 | 52.51 | 64.33 | 64.43 | 64.23 | 64.33 | 64.33 | 52.71 | 64.33 | 64.33 | 52.41 | 64.43 | |||
PBEPBEultrafine | 50.51 | 64.53 | 52.61 | 52.61 | 52.51 | 52.71 | 52.61 | 52.71 | 52.41 | 52.71 | ||||||||
PBE1PBE | 52.21 | 50.61 | 50.61 | 51.71 | 52.51 | 52.51 | 52.61 | 52.51 | 52.61 | 52.61 | 52.81 | 52.61 | 52.81 | 52.51 | 52.81 | |||
HSEh1PBE | 52.21 | 35.81 | 50.71 | 51.71 | 52.51 | 52.61 | 52.61 | 52.51 | 52.61 | 52.61 | 52.81 | 52.61 | 34.91 | 52.51 | 52.81 | |||
TPSSh | 50.11 | 50.11 | 51.31 | 64.33 | 52.21 | 64.33 | 52.11 | 69.52 | 52.41 | 52.21 | 64.23 | 52.11 | 52.41 | |||||
wB97X-D | 69.72 | 69.42 | 69.32 | 69.22 | 69.22 | 69.32 | 69.12 | 69.12 | ||||||||||
B97D3 | 69.82 | 69.42 | 69.42 | 69.22 | 69.42 | 69.22 | ||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 64.73 | 63.93 | 63.93 | 64.03 | 59.83 | 64.13 | 64.33 | 59.63 | 64.13 | 59.73 | 52.11 | 64.23 | 52.01 | 64.23 | 64.23 | ||
MP2=FULL | 64.73 | 63.93 | 63.93 | 64.03 | 64.13 | 64.13 | 64.23 | 64.13 | 64.13 | 59.73 | 52.11 | 64.23 | 64.13 | 51.71 | 32.71 | |||
MP3 | 64.13 | 64.23 | 52.51 | 52.31 | 52.51 | |||||||||||||
MP3=FULL | 64.23 | 64.23 | 52.51 | 52.31 | 52.51 | |||||||||||||
MP4 | 51.61 | 55.81 | 56.11 | 56.11 | 51.71 | |||||||||||||
MP4=FULL | 51.71 | |||||||||||||||||
B2PLYP | 52.11 | 50.31 | 50.31 | 51.31 | 52.11 | 52.21 | 52.21 | 52.11 | 52.21 | 52.11 | 52.41 | 52.21 | 64.13 | 52.01 | 52.31 | |||
B2PLYP=FULL | 52.11 | 50.31 | 50.31 | 51.31 | 52.11 | 52.21 | 52.21 | 52.21 | 52.31 | 52.11 | 52.41 | 52.21 | 52.41 | 52.01 | 52.41 | |||
B2PLYP=FULLultrafine | 69.62 | |||||||||||||||||
Configuration interaction | CID | 63.93 | 63.93 | 64.03 | 64.13 | 64.13 | ||||||||||||
CISD | 63.83 | 63.83 | 63.93 | 64.13 | 64.13 | |||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 70.12 | 63.93 | 63.93 | 64.03 | 64.13 | 64.13 | 64.23 | 64.13 | 64.13 | 64.13 | 52.21 | 64.23 | 52.31 | 51.91 | 52.21 | ||
QCISD(T) | 51.61 | 52.11 | 56.11 | 51.81 | ||||||||||||||
QCISD(T)=FULL | 51.61 | 56.11 | ||||||||||||||||
Coupled Cluster | CCD | 70.12 | 63.93 | 63.93 | 64.03 | 64.13 | 64.13 | 64.23 | 64.13 | 64.13 | 64.13 | 52.31 | 64.23 | 52.31 | 52.01 | 52.31 | ||
CCSD | 51.71 | 52.31 | 52.11 | 52.31 | 52.01 | 52.21 | ||||||||||||
CCSD=FULL | 51.71 | 52.31 | 52.11 | 52.31 | 52.01 | 52.41 | ||||||||||||
CCSD(T) | 94.33 | 52.11 | 56.11 | |||||||||||||||
CCSD(T)=FULL | 55.91 | |||||||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 64.13 | 64.23 | 64.03 | 64.13 | 64.03 | 64.03 | 68.82 | ||
density functional | B1B95 | 67.22 | ||||||||
B3LYP | 64.13 | 64.33 | 64.03 | 64.23 | 64.03 | 64.03 | 69.12 | |||
PBEPBE | 69.22 | |||||||||
Moller Plesset perturbation | MP2 | 64.13 | 64.33 | 63.93 | 64.13 | 64.03 | 64.03 | 69.32 |