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 | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0001 | -0.0000 | 0.0012 | 0.0001 | -0.0120 | 0.0022 | 0.0021 | -0.0115 | 0.0015 | 0.0063 | 0.0015 | 0.0011 | 0.0071 | 0.0097 | 0.0022 | 0.0158 | 0.0121 | 0.0085 | 0.0117 | 0.0057 |
MP3=FULL | 0.0047 | -0.0002 | 0.0011 | 0.0007 | 0.0062 | 0.0041 | |||||||||||||||
MP4=FULL | -0.0001 | 0.0022 | 0.0012 | 0.0012 | 0.0075 | 0.0025 | 0.0110 | 0.0050 | |||||||||||||
B2PLYP=FULL | -0.0001 | -0.0000 | 0.0004 | 0.0000 | 0.0006 | 0.0006 | 0.0006 | 0.0004 | 0.0004 | 0.0018 | 0.0005 | 0.0003 | -0.0050 | 0.0006 | 0.0029 | 0.0011 | |||||
Coupled Cluster | CCSD=FULL | 0.0018 | 0.0015 | 0.0009 | 0.0068 | 0.0086 | 0.0018 | 0.0097 | 0.0108 | 0.0046 | |||||||||||
CCSD(T)=FULL | 0.0019 | 0.0013 | 0.0011 | 0.0070 | 0.0091 | 0.0021 | 0.0100 | 0.0113 | 0.0094 | 0.0125 | 0.0049 | ||||||||||
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 | cc-pCVTZ |