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 |
C3H4N2 | 1H-Pyrazole |
C2H3N3 | 1H-1,2,4-Triazole |
C2H2N2S | 1,3,4-Thiadiazole |
C4H4N2 | Pyridazine |
C2H6N2O2 | Dimethylnitroamine |
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 | 5.24 | 3.84 | 3.84 | 4.14 | 4.44 | 4.44 | 4.44 | 4.34 | 4.44 | 4.34 | 6.34 | 4.44 | 4.34 | 4.44 | 4.34 | 4.34 | |
density functional | LSDA | 11.01 | 1.01 | 1.01 | 2.71 | 0.51 | 0.91 | 0.41 | 0.11 | 0.81 | 2.71 | 1.61 | 1.01 | 0.51 | ||||
BLYP | 7.94 | 4.64 | 6.02 | 4.44 | 4.54 | 4.74 | 4.64 | 6.52 | 4.64 | 4.74 | 4.84 | 4.64 | 4.64 | |||||
B1B95 | 6.74 | 4.44 | 4.44 | 4.54 | 4.84 | 4.74 | 4.74 | 4.74 | 4.74 | 4.74 | 4.84 | 4.64 | 4.74 | |||||
B3LYP | 6.94 | 4.34 | 4.34 | 4.44 | 4.64 | 4.64 | 4.54 | 4.64 | 4.64 | 4.54 | 6.04 | 4.74 | 4.54 | 4.54 | ||||
B3LYPultrafine | 4.64 | 0.21 | 5.13 | 4.34 | ||||||||||||||
B3PW91 | 4.34 | 4.34 | 4.54 | 4.74 | 4.74 | 6.62 | 4.74 | 4.74 | 4.84 | 4.64 | 4.74 | |||||||
mPW1PW91 | 4.34 | 4.44 | 4.74 | 4.74 | 4.64 | 4.74 | 4.74 | 4.74 | 4.84 | 4.74 | ||||||||
M06-2X | 4.24 | 6.14 | ||||||||||||||||
PBEPBE | 4.64 | 4.94 | 4.94 | 4.84 | 4.84 | 4.84 | 4.84 | 4.94 | 4.74 | |||||||||
PBEPBEultrafine | 4.74 | |||||||||||||||||
PBE1PBE | 4.84 | |||||||||||||||||
HSEh1PBE | 5.94 | 5.62 | 6.14 | 6.14 | ||||||||||||||
TPSSh | 4.74 | 4.54 | 4.84 | 4.54 | ||||||||||||||
wB97X-D | 4.24 | 4.84 | 4.64 | 4.74 | 4.64 | 4.64 | 4.64 | 4.64 | ||||||||||
B97D3 | 4.44 | 4.84 | 4.74 | 4.74 | 4.64 | 4.74 | 4.74 | 4.74 | ||||||||||
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 | 5.14 | 5.14 | 4.54 | 4.94 | 5.14 | 4.64 | 4.94 | 5.24 | 5.14 | 6.24 | 5.34 | 0.21 | |||||
MP2=FULL | 5.14 | 6.92 | 6.82 | 5.14 | ||||||||||||||
MP3 | 4.74 | 4.64 | ||||||||||||||||
MP3=FULL | 4.54 | 5.13 | ||||||||||||||||
B2PLYP | 5.62 | 5.33 | ||||||||||||||||
B2PLYP=FULLultrafine | 0.41 | |||||||||||||||||
Configuration interaction | CID | 6.42 | ||||||||||||||||
CISD | 6.42 | |||||||||||||||||
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 | 5.72 | 6.52 | 5.43 | ||||||||||||||
Coupled Cluster | CCD | 6.62 | ||||||||||||||||
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 | 4.34 | 4.54 | 4.14 | 4.44 | 4.14 | 4.14 | 4.44 | ||
density functional | B1B95 | 4.64 | 4.94 | |||||||
B3LYP | 4.54 | 4.84 | 4.44 | 4.64 | 4.44 | 5.03 | 4.54 | |||
PBEPBE | 4.74 | |||||||||
Moller Plesset perturbation | MP2 | 4.94 | 5.44 | 4.84 | 5.24 | 4.74 | 4.74 | 4.94 |