III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For ClOOCl (Dichlorine dioxide)
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 | -0.000320 | -0.012442 | -0.027349 | -0.007612 | -0.025463 | -0.025463 | -0.027387 | -0.135592 | -0.135592 | -0.055309 | -0.088632 | -0.016208 | -0.091918 | -0.019376 | -0.100147 |
MP3=FULL | -0.023319 | -0.039213 | -0.087315 | -0.014296 | -0.088272 | |||||||||||
MP4=FULL | -0.011404 | -0.023503 | -0.135731 | -0.014443 | -0.089557 | -0.017548 | ||||||||||
B2PLYP=FULL | -0.000094 | -0.003732 | -0.008191 | -0.002271 | -0.007567 | -0.007567 | -0.008138 | -0.038818 | -0.038818 | -0.016288 | -0.025599 | -0.004847 | -0.027084 | -0.005766 | -0.029419 | |
Coupled Cluster | CCSD=FULL | -0.022911 | -0.050577 | -0.086812 | -0.013964 | -0.087531 | -0.016978 | -0.095953 | ||||||||
CCSD(T)=FULL | 12.246778 | -0.087961 | -0.014368 | -0.089235 | -0.017424 | |||||||||||
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 |