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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001387 | -0.005572 | -0.012295 | -0.003547 | -0.009907 | -0.010141 | -0.011294 | -0.123914 | -0.124110 | -0.018003 | -0.032550 | -0.005794 | -0.054525 | -0.043074 | -0.006638 | -0.057112 | -0.044219 |
MP3=FULL | -0.009679 | -0.024159 | ||||||||||||||||
MP4=FULL | -0.005405 | -0.009795 | -0.124528 | -0.005563 | -0.055647 | -0.006428 | -0.058262 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.009552 | -0.032524 | -0.005378 | -0.054424 | -0.043242 | -0.006192 | -0.056984 | -0.044324 | |||||||||
CCSD(T)=FULL | -0.009772 | -0.033145 | -0.005551 | -0.055522 | -0.044235 | -0.006403 | -0.058111 | -0.045348 | ||||||||||
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 |