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 | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | 0.0022 | -0.0609 | 0.0028 | -0.0420 | -0.3183 | -0.1370 | 0.0027 | -0.1707 | 0.0010 | 0.1354 | 0.0044 | -0.1391 | -0.1302 | -0.1272 | 0.0027 | 0.0009 | 0.0077 | 0.0030 | 0.0039 | 0.0026 | 0.0032 | 0.0096 |
MP3=FULL | 0.1261 | 0.1294 | 0.0027 | -0.0007 | 0.0009 | 0.1212 | 0.0033 | 0.0018 | 0.0028 | 0.0083 | |||||||||||||
MP4=FULL | -0.0009 | 0.0011 | 0.0057 | 0.0034 | 0.0019 | 0.0034 | 0.0017 | 0.1258 | 0.0043 | 0.0016 | 0.0049 | 0.0099 | |||||||||||
B2PLYP=FULL | 0.0001 | -0.0000 | 0.0008 | 0.0001 | 0.0008 | 0.0008 | 0.0008 | 0.0002 | 0.0002 | 0.0031 | 0.0013 | -0.0001 | 0.0007 | 0.0020 | 0.0008 | 0.0031 | 0.0027 | 0.0016 | 0.0009 | 0.0027 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0028 | 0.0036 | 0.0033 | 0.0066 | 0.0028 | 0.0103 | 0.0080 | 0.0052 | 0.0105 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0032 | 0.0312 | 0.0046 | -0.0000 | 0.0010 | 0.0073 | 0.0055 | 0.0012 | 0.0066 | 0.0099 | 0.0073 | 0.0032 | 0.0095 | |||||||||
CCSD(T)=FULL | 0.0030 | 0.0043 | -0.0006 | 0.0028 | 0.0068 | 0.0050 | 0.0031 | 0.0115 | 0.0061 | 0.0092 | 0.0057 | 0.0034 | 0.0096 | ||||||||||
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 | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |