III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CF2CCl2 (difluorodichloroethylene)
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 | -0.001043 | -0.015942 | -0.031000 | -0.010402 | -0.035423 | -0.035423 | -0.037665 | -0.173832 | -0.173832 | -0.069767 | -0.122920 | -0.021449 | -0.123236 | -0.025749 | -0.138288 |
MP3=FULL | -0.033051 | -0.035230 | -0.122827 | -0.019125 | -0.119818 | |||||||||||
MP4=FULL | -0.014835 | -0.033596 | -0.175648 | -0.019533 | -0.121665 | -0.023795 | -0.137379 | |||||||||
B2PLYP=FULL | -0.000317 | -0.004780 | -0.009282 | -0.003115 | -0.010535 | -0.010535 | -0.011193 | -0.049743 | -0.049743 | -0.020553 | -0.035414 | -0.006415 | -0.036143 | -0.007692 | -0.040397 | |
Coupled Cluster | CCSD=FULL | -0.032793 | -0.064656 | -0.122643 | -0.018907 | -0.119377 | -0.023020 | -0.135034 | ||||||||
CCSD(T)=FULL | -0.033413 | -0.123960 | -0.019394 | -0.121283 | -0.023597 | -0.136984 | ||||||||||
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 |