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 |
C3H3NO | Isoxazole |
CH3CH(CH3)ONO | Isopropyl nitrite |
CH3NO3 | Methyl nitrate |
CH3ONO | Methyl nitrite |
C2H5NO3 | Nitric acid, ethyl ester |
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 | 3.14 | 1.94 | 1.94 | 4.54 | 3.54 | 3.44 | 5.61 | 3.74 | 3.74 | 3.34 | 2.73 | 3.64 | 3.54 | 3.54 | 2.43 | 2.63 | 4.13 |
density functional | LSDA | 6.64 | 5.34 | 5.34 | 2.54 | 1.94 | 1.94 | 1.64 | 1.94 | 1.94 | 2.04 | 1.91 | 2.24 | 1.84 | 1.83 | |||
BLYP | 5.84 | 4.64 | 3.63 | 2.54 | 2.54 | 2.04 | 1.84 | 1.33 | 2.04 | 1.94 | 2.31 | 2.24 | 1.94 | 1.83 | ||||
B1B95 | 5.34 | 3.94 | 3.94 | 2.04 | 1.84 | 1.84 | 1.94 | 1.94 | 1.94 | 1.84 | 3.01 | 1.94 | 1.84 | 1.33 | 23.23 | |||
B3LYP | 5.14 | 3.54 | 3.54 | 2.04 | 1.94 | 1.94 | 2.14 | 2.04 | 3.21 | 1.94 | 1.33 | 1.84 | 2.04 | 2.04 | 0.91 | 2.93 | ||
B3LYPultrafine | 0.81 | 1.94 | 2.91 | 2.23 | 3.21 | 3.31 | 2.91 | 2.03 | 2.33 | |||||||||
B3PW91 | 3.31 | 3.64 | 3.64 | 2.04 | 1.94 | 1.94 | 2.13 | 2.04 | 3.21 | 1.94 | 3.21 | 2.04 | 1.94 | 1.43 | 2.01 | |||
mPW1PW91 | 3.31 | 3.54 | 2.02 | 2.04 | 1.94 | 1.94 | 2.14 | 2.04 | 2.14 | 1.94 | 3.21 | 2.04 | 2.22 | 1.43 | ||||
M06-2X | 3.61 | 0.61 | 3.53 | 3.21 | 1.64 | 3.01 | 3.41 | 3.31 | 3.31 | 2.12 | 1.21 | 3.21 | 2.91 | 2.42 | 1.41 | |||
PBEPBE | 4.31 | 5.04 | 2.21 | 1.11 | 2.04 | 2.04 | 1.84 | 2.04 | 2.04 | 2.04 | 0.31 | 2.11 | 2.24 | 1.94 | 0.51 | |||
PBEPBEultrafine | 2.11 | 2.04 | 1.81 | 2.31 | 2.01 | 2.11 | 1.71 | 2.01 | ||||||||||
PBE1PBE | 3.41 | 0.81 | 0.81 | 2.71 | 1.94 | 2.91 | 3.31 | 3.11 | 3.11 | 2.81 | 3.21 | 2.91 | 3.01 | |||||
HSEh1PBE | 3.41 | 2.24 | 0.81 | 2.71 | 1.54 | 2.81 | 1.84 | 3.21 | 3.21 | 2.81 | 3.21 | 2.91 | 1.64 | |||||
TPSSh | 1.91 | 1.91 | 1.61 | 2.14 | 2.11 | 2.54 | 2.31 | 2.43 | 2.41 | 2.11 | 2.24 | |||||||
wB97X-D | 2.43 | 2.93 | 3.23 | 3.13 | 3.23 | 3.23 | 3.03 | 3.03 | ||||||||||
B97D3 | 3.03 | 2.43 | 2.63 | 2.63 | 3.44 | 1.73 | 2.63 | 1.63 | 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.61 | 4.24 | 4.24 | 2.44 | 2.64 | 2.04 | 1.54 | 2.74 | 2.04 | 1.32 | 1.24 | 2.14 | 1.73 | 0.81 | 1.72 | ||
MP2=FULL | 3.61 | 2.32 | 2.32 | 1.42 | 2.54 | 1.23 | 1.43 | 2.04 | 2.31 | 1.42 | 2.31 | 1.42 | 1.63 | 0.11 | ||||
MP3 | 2.24 | 2.84 | 3.01 | 2.81 | 2.91 | |||||||||||||
MP3=FULL | 2.84 | 2.94 | 3.01 | 2.81 | 2.91 | |||||||||||||
MP4 | 3.22 | 1.32 | 1.71 | 1.71 | 1.41 | |||||||||||||
MP4=FULL | 2.41 | 1.71 | 1.81 | 1.51 | 1.51 | |||||||||||||
B2PLYP | 3.71 | 1.31 | 1.31 | 2.11 | 1.54 | 2.41 | 2.91 | 2.71 | 2.71 | 1.82 | 2.71 | 2.41 | 2.74 | 0.11 | ||||
B2PLYP=FULL | 3.71 | 1.31 | 1.31 | 2.11 | 2.51 | 2.41 | 2.91 | 2.81 | 2.71 | 2.31 | 2.71 | 2.41 | 2.61 | |||||
B2PLYP=FULLultrafine | 1.22 | 0.01 | 0.01 | |||||||||||||||
Configuration interaction | CID | 1.12 | 0.61 | 4.21 | 2.63 | 4.31 | ||||||||||||
CISD | 1.22 | 0.51 | 4.11 | 2.63 | 4.21 | |||||||||||||
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 | 3.23 | 1.51 | 2.01 | 2.02 | 2.41 | 2.81 | 2.02 | 1.63 | 1.62 | 2.61 | 2.41 | 1.82 | 0.71 | ||||
QCISD(T) | 1.91 | 2.11 | 1.91 | 1.71 | 1.71 | |||||||||||||
QCISD(T)=FULL | 2.01 | 2.11 | 1.71 | |||||||||||||||
Coupled Cluster | CCD | 1.82 | 0.71 | 2.91 | 2.93 | 2.81 | 3.11 | 3.21 | 3.11 | 2.71 | 3.01 | 2.81 | 2.91 | |||||
CCSD | 2.12 | 1.72 | 2.81 | 2.51 | 1.92 | 0.71 | ||||||||||||
CCSD=FULL | 2.02 | 1.72 | 2.81 | 2.51 | 1.92 | 0.51 | ||||||||||||
CCSD(T) | 1.42 | 1.91 | 2.21 | 2.01 | 1.81 | |||||||||||||
CCSD(T)=FULL | 2.01 | 2.11 | 1.81 | |||||||||||||||
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 | 4.24 | 3.24 | 4.24 | 3.34 | 4.24 | 4.24 | 4.44 | ||
density functional | B1B95 | 1.83 | 1.53 | |||||||
B3LYP | 2.14 | 1.94 | 2.14 | 2.04 | 2.34 | 2.34 | 3.84 | |||
PBEPBE | 3.24 | |||||||||
Moller Plesset perturbation | MP2 | 2.73 | 2.54 | 2.44 | 2.44 | 2.64 | 2.64 | 2.54 |