![]() |
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 | 0.0001 | -0.0000 | 0.0012 | 0.0000 | 0.0023 | 0.0023 | 0.0025 | 0.0015 | 0.0015 | 0.0080 | 0.0002 | 0.0024 | 0.0079 | 0.0399 | 0.0047 | 0.0147 | 0.0514 | 0.0091 | 0.0161 |
MP3=FULL | 0.0020 | 0.0021 | -0.0004 | 0.0018 | 0.0075 | 0.0083 | 0.0153 | |||||||||||||
MP4=FULL | 0.0000 | 0.0022 | 0.0013 | 0.0027 | 0.0077 | 0.0052 | 0.0144 | 0.0086 | 0.0159 | |||||||||||
B2PLYP=FULL | 0.0000 | -0.0000 | 0.0004 | 0.0000 | 0.0008 | 0.0008 | 0.0009 | 0.0006 | 0.0006 | 0.0026 | 0.0002 | 0.0007 | 0.0025 | 0.0007 | 0.0045 | 0.0029 | 0.0050 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0023 | 0.0021 | 0.0087 | 0.0052 | 0.0147 | 0.0099 | 0.0165 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0022 | 0.0079 | -0.0000 | 0.0016 | 0.0078 | 0.0395 | 0.0046 | 0.0146 | 0.0506 | 0.0094 | 0.0163 | ||||||||
CCSD(T)=FULL | 0.0022 | 0.0001 | 0.0020 | 0.0086 | 0.0400 | 0.0051 | 0.0145 | 0.0511 | 0.0097 | 0.0164 | ||||||||||
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 |