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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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000921 | -0.008943 | -0.016982 | -0.005719 | -0.018208 | -0.018208 | -0.019518 | -0.158010 | -0.158010 | -0.039620 | -0.063030 | -0.011538 | -0.062025 | -0.117313 | -0.013385 | -0.069082 | -0.119178 | -0.127638 | -0.134588 |
MP3=FULL | -0.017014 | -0.024562 | ||||||||||||||||||
MP4=FULL | -0.008475 | -0.017290 | -0.158563 | -0.010640 | -0.062002 | -0.012467 | -0.069362 | -0.127306 | -0.134578 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.016755 | -0.063066 | -0.010211 | -0.060763 | -0.117384 | -0.011933 | -0.068112 | -0.119255 | -0.125386 | -0.132645 | |||||||||
CCSD(T)=FULL | -0.017116 | -0.063850 | -0.010508 | -0.061829 | -0.119237 | -0.012290 | -0.069207 | -0.121126 | -0.126994 | -0.134292 | ||||||||||
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 |