III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C7H10 (Norbornene)
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 | -0.003275 | -0.011981 | -0.011981 | -0.009852 | -0.034905 | -0.036639 | -0.037322 | -0.131385 | -0.132822 | -0.065352 | -0.120063 | -0.018181 | -0.111803 | -0.021981 | -0.134609 |
MP4=FULL | -0.012243 | -0.034629 | -0.138736 | -0.005733 | -0.127601 | -0.014462 | ||||||||||
B2PLYP=FULL | -0.000992 | -0.003588 | -0.003588 | -0.002944 | -0.010311 | -0.010807 | -0.011009 | -0.037626 | -0.038057 | -0.018942 | -0.034431 | -0.005420 | -0.032426 | -0.006544 | -0.038881 | |
Coupled Cluster | CCSD=FULL | -0.034161 | -0.065941 | -0.125565 | -0.016731 | -0.114762 | -0.020432 | -0.139413 | ||||||||
CCSD(T)=FULL | -0.077091 | -0.073534 | -0.031709 | -0.116922 | -0.007906 | -0.143996 | ||||||||||
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 |