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. 2019 Jun 11;10(28):6809–6814. doi: 10.1039/c9sc02534k

Table 1. Calculated state energies, a second moments b and vertical excitation energies for ethylene.

N state
V state
T vert (eV)
E x2 E x2
TZV(2d,f;p) + RHF –78.063860 12.06
(2,2) CASSCF –78.091437 11.71 –77.782646 22.42 8.40
(4,4) CASSCF –78.117512 11.63 –77.802123 19.96 8.58
(4,4) MRPT2 –78.391455 –78.092863 8.12
aug-cc-pVTZ BOVB-5 c –78.111200 11.64 –77.816658 19.14 8.01

aUnits of hartree.

bUnits of a02, x is out-of-plane.