Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0018 | 0.0002 | 0.0021 | 0.0018 | 0.0083 | 0.0083 | 0.0083 | 0.0123 | 0.0123 | 0.0309 | 0.0194 | -0.0027 | 0.0023 | 0.0079 | 0.0086 | 0.0024 | 0.0131 | 0.0106 | 0.0026 | 0.0132 |
B2PLYP=FULL | 0.0009 | 0.0001 | 0.0007 | 0.0007 | 0.0022 | 0.0022 | 0.0028 | 0.0040 | 0.0040 | 0.0100 | 0.0065 | -0.0009 | 0.0008 | 0.0025 | 0.0008 | 0.0040 | 0.0009 | 0.0043 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0083 | 0.0146 | 0.0025 | 0.0069 | 0.0026 | 0.0118 | 0.0028 | 0.0128 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0068 | 0.0257 | 0.0140 | -0.0030 | 0.0020 | 0.0060 | 0.0065 | 0.0021 | 0.0104 | 0.0082 | 0.0022 | 0.0110 | ||||||||
CCSD(T)=FULL | 0.0078 | 0.0144 | -0.0031 | 0.0023 | 0.0064 | 0.0060 | 0.0024 | 0.0109 | 0.0090 | 0.0026 | 0.0112 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |