Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002713 | -0.010154 | -0.010154 | -0.008218 | -0.029432 | -0.030465 | -0.031108 | -0.112072 | -0.112883 | -0.047349 | -0.102213 | -0.015242 | -0.093307 | -0.017202 | -0.110108 |
MP3=FULL | -0.029090 | -0.030793 | ||||||||||||||
MP4=FULL | -0.009755 | -0.029217 | -0.118078 | -0.014357 | -0.016316 | |||||||||||
B2PLYP=FULL | -0.000822 | -0.003050 | -0.003050 | -0.002462 | -0.008728 | -0.009025 | -0.009215 | -0.032133 | -0.032377 | -0.013883 | -0.029321 | -0.004568 | -0.027163 | -0.005152 | -0.031938 | |
Coupled Cluster | CCSD=FULL | -0.028768 | -0.106945 | -0.014036 | -0.095803 | -0.015963 | -0.113923 | |||||||||
CCSD(T)=FULL | -0.029135 | -0.107687 | -0.014262 | -0.096604 | -0.016211 | -0.114827 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |