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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -130.0833423 | -130.4521594 | 0.3688171 | 0.0000000 | 130.4521594 | ||||||
cm-1 | 2861.5 | 2836.3 | 25.2 | ||||||||
eV | -3539.748 | 0.355 | -3539.393 | -3549.784 | 0.352 | -3549.432 | 10.036 | 0.003 | 10.039 | 0.000 | 3549.784 |