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 | 0.0030 | 0.0012 | -0.0003 | 0.0052 | 0.0109 | 0.0109 | 0.0118 | 0.0139 | 0.0139 | 0.0173 | -0.0003 | 0.0006 | 0.0042 | 0.0099 | 0.0009 | 0.0059 | 0.0134 |
MP3=FULL | 0.0098 | 0.0101 | -0.0012 | 0.0004 | 0.0024 | |||||||||||||
MP4=FULL | 0.0014 | 0.0119 | 0.0140 | 0.0008 | 0.0041 | 0.0012 | 0.0065 | |||||||||||
B2PLYP=FULL | 0.0007 | 0.0004 | -0.0001 | 0.0027 | 0.0049 | 0.0049 | 0.0050 | 0.0053 | 0.0053 | 0.0059 | -0.0002 | 0.0002 | 0.0011 | 0.0003 | 0.0017 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0112 | 0.0006 | 0.0028 | 0.0008 | 0.0047 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0100 | 0.0143 | -0.0010 | 0.0004 | 0.0026 | 0.0073 | 0.0003 | 0.0044 | 0.0100 | ||||||||
CCSD(T)=FULL | 0.0110 | -0.0010 | 0.0005 | 0.0027 | 0.0075 | 0.0008 | 0.0045 | 0.0110 | ||||||||||
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 |