III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C2H4CO3 (Ethylene carbonate)
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 | -0.001577 | -0.010510 | -0.010510 | -0.007278 | -0.020389 | -0.023999 | -0.025088 | -0.109667 | -0.113113 | -0.049695 | -0.102740 | -0.014265 | -0.086468 | -0.017268 | -0.101605 |
MP3=FULL | -0.022575 | -0.024396 | -0.106457 | -0.013323 | -0.087995 | |||||||||||
MP4=FULL | -0.009982 | -0.022675 | -0.116718 | -0.013305 | -0.088710 | -0.017090 | -0.104876 | |||||||||
B2PLYP=FULL | -0.000473 | -0.003110 | -0.003110 | -0.002153 | -0.006853 | -0.007056 | -0.007375 | -0.031952 | -0.032132 | -0.014352 | -0.029220 | -0.004200 | -0.024967 | -0.005089 | -0.029252 | |
Coupled Cluster | CCSD=FULL | -0.022356 | -0.106258 | -0.013048 | -0.087421 | -0.015992 | -0.103747 | |||||||||
CCSD(T)=FULL | -0.022600 | -0.106849 | 0.063291 | -0.139912 | -0.016185 | -0.107115 | ||||||||||
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 |