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Table 4
Excitation energies (in eV) and oscillator strengths of selected molecules and ions using time-dependent density functional theory (TDDFT) with B3LYP/cc-pVTZ and ωB97/cc-pVTZ.
| B3LYP | ωB97 | ||||||||||
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| Molecule | E1 | E2 | E3 | E4 | E5 | E1 | E2 | E3 | E4 | E5 | |
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| HCCH, Excitation energy | 8.39 | 8.67 | 8.67 | 12.42 | 12.42 | 8.34 | 8.72 | 8.72 | 13.17 | 13.17 | |
 , Oscillator strength |
0.00 | 0.00 | 0.00 | 0.007 | 0.007 | 0.00 | 0.00 | 0.00 | 0.009 | 0.009 | |
| H2CCH2, Excitation energy | 7.89 | 7.91 | 8.18 | 8.6 | 8.83 | 7.89 | 8.33 | 8.6 | 9.38 | 9.64 | |
 , Oscillator strength |
0.363 | 0.028 | 0.00 | 0.00 | 0.00 | 0.385 | 0.00 | 0.034 | 0.00 | 0.00 | |
| HCN, Excitation energy | 7.71 | 8.00 | 8.00 | 9.17 | 9.17 | 7.63 | 8.02 | 8.02 | 9.41 | 9.41 | |
 , Oscillator strength |
0.00 | 0.00 | 0.00 | 0.019 | 0.019 | 0.00 | 0.00 | 0.00 | 0.019 | 0.019 | |
| HCNH+, Excitation energy | 8.39 | 8.67 | 8.67 | 12.42 | 12.43 | 8.36 | 8.71 | 8.71 | 13.17 | 13.17 | |
| 1Σ, Oscillator strength | 0.00 | 0.00 | 0.00 | 0.007 | 0.007 | 0.00 | 0.00 | 0.00 | 0.009 | 0.009 | |
H2CNH , Excitation energy |
7.94 | 9.52 | 10.8 | 11.33 | 12.2 | 8.04 | 9.53 | 10.91 | 11.97 | 12.79 | |
 , Oscillator strength |
0.00 | 0.297 | 0.008 | 0.032 | 0.00 | 0.00 | 0.302 | 0.009 | 0.039 | 0.00 | |
| H2CNH+, Excitation energy | 3.58 | 5.59 | 5.85 | 6.89 | 8.34 | 3.49 | 5.65 | 5.91 | 7.17 | 8.58 | |
 , Oscillator strength |
0.00 | 0.00 | 0.001 | 0.014 | 0.006 | 0.00 | 0.00 | 0.002 | 0.013 | 0.004 | |
| H2CNH2, Excitation energy | 3.05 | 4.22 | 4.33 | 6.13 | 6.65 | 3.89 | 5.11 | 5.11 | 6.72 | 7.13 | |
 , Oscillator strength |
0.00 | 0.00 | 0.007 | 0.00 | 0.127 | 0.00 | 0.008 | 0.00 | 0.131 | 0.00 | |
Notes. The electronic ground state is noted in the column with the molecule name.
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