Program | Method/Basisset | Total Energy (hartree) | Virialratio -V/T |
Kimball (standard params.) | Spherical "Clouds", homogen. | -279.3841 | 2.00006 |
Gaussian94W | UHF/6-31+G(d) | -279.45369679 | 2.0028 |
Gamess-PC | UHF/6-31G (NDFUNC=1,DFFSP=.T.) | -279.453696801 | 2.0028 |
Gamess-PC | as above, but with virial scaling | -279.45467049 | 2.0000001 |
Below stereo plot of the final Kimball structure. The "p"
clouds are in cyan, above and below the s-skeleton.
All the methods find the same point group and very similar geometries (compare
F2CO ).