III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2CCH2 (allene)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001293 | -0.004921 | -0.004921 | -0.003950 | -0.014389 | -0.015081 | -0.015323 | -0.055560 | -0.056105 | -0.021620 | -0.065827 | -0.050818 | -0.007505 | -0.045876 | -0.083955 | -0.008297 | -0.054291 | -0.085958 | -0.105517 | -0.142699 | -0.045478 | -0.008540 | -0.055831 | |
MP3=FULL | -0.014245 | -0.022711 | |||||||||||||||||||||||
B2PLYP=FULL | -0.000391 | -0.001478 | -0.001478 | -0.001183 | -0.004273 | -0.004472 | -0.004544 | -0.015930 | -0.016095 | -0.006355 | -0.018998 | -0.014578 | -0.002249 | -0.013364 | -0.002486 | -0.015758 | -0.002558 | -0.016196 | |||||||
Coupled Cluster | CCSD=FULL | -0.014083 | -0.021463 | -0.068431 | -0.053222 | -0.006923 | -0.047147 | -0.087497 | -0.007707 | -0.056236 | -0.089494 | -0.007944 | -0.057885 | ||||||||||||
CCSD(T)=FULL | -0.014265 | -0.069150 | -0.053589 | -0.007038 | -0.047565 | -0.088401 | -0.007833 | -0.056695 | -0.090516 | -0.047565 | -0.111858 | -0.149337 | -0.008074 | -0.058369 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |