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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 | -15.4070689 | -15.8311989 | 0.4241300 | 0.0000000 | 15.8311989 | ||||||
cm-1 | 1834.8 | 2728.7 | -893.9 | ||||||||
eV | -419.248 | 0.227 | -419.020 | -430.789 | 0.338 | -430.451 | 11.541 | -0.111 | 11.430 | 0.000 | 430.789 |