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. 2014 Dec 2;11(2):406–414. doi: 10.1021/ct500909a

Table 1. CASSCF and CASPT2 Transition Energies, ΔE, in eV and Oscillator Strenghs, f, Calculated for the Low-Energy Region of the Spectrum of CHDEPO.

  CASSCF/ANO-RCC
 MS-CASPT2/ANO-RCC
  main configuration ΔE (eV) ΔE (eV) f
S1 π*OOπ*CC(b2)/ π*OOσ*OO 5.02 3.90 0.002
S2 π*OOσ*OO/ π*OOπ*CC(b2) 6.03 4.72 0.008
S3 πCC(b1)π*CC(b2) 7.11 5.07 0.000