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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | -0.0001 | 0.0021 | 0.0001 | 0.2846 | 0.0026 | 0.0024 | 0.2844 | 0.0012 | 0.0101 | 0.0003 | 0.0024 | 0.0072 | 0.0337 | 0.0036 | 0.0020 | 0.0447 | 0.0093 | 0.0147 |
MP3=FULL | -0.2833 | 0.0000 | -0.0004 | 0.0021 | 0.0061 | 0.0070 | 0.0124 | |||||||||||||
MP4=FULL | -0.0002 | 0.0021 | 0.0007 | -0.0001 | 0.0023 | 0.0058 | 0.0035 | 0.0119 | 0.0079 | 0.0132 | ||||||||||
B2PLYP=FULL | 0.0001 | -0.0000 | 0.0007 | 0.0000 | 0.0009 | 0.0009 | 0.0000 | 0.0004 | 0.0004 | 0.0033 | 0.0002 | 0.0008 | 0.0017 | 0.0012 | 0.0036 | 0.0029 | 0.0044 | |||
Coupled Cluster | CCSD=FULL | 0.0023 | -0.0000 | 0.0022 | 0.0064 | 0.0330 | 0.0034 | 0.0116 | 0.0437 | 0.0082 | 0.0136 | |||||||||
CCSD(T)=FULL | 0.0023 | 0.0001 | 0.0023 | 0.0060 | 0.0338 | 0.0036 | 0.0112 | 0.0447 | 0.0081 | 0.0134 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z |