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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0000 | 0.0001 | 0.0001 | 0.0003 | -0.0121 | 0.0036 | 0.0042 | -0.0118 | 0.0025 | 0.0135 | 0.0013 | 0.0027 | 0.0052 | 0.0070 | 0.0110 | 0.0112 | 0.0085 |
MP3=FULL | 0.0043 | -0.0006 | ||||||||||||||||
MP4=FULL | -0.0001 | 0.0123 | 0.0047 | 0.0029 | 0.0090 | 0.0212 | 0.0191 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0034 | 0.0011 | 0.0023 | 0.0044 | 0.0061 | 0.0103 | 0.0101 | 0.0076 | |||||||||
CCSD(T)=FULL | 0.0034 | 0.0011 | 0.0027 | 0.0047 | 0.0068 | 0.0117 | 0.0112 | 0.0083 | ||||||||||
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 |