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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 | -15.3988160 | -15.8153710 | 0.4165550 | 0.0000000 | 15.8153710 | ||||||
cm-1 | 1761.2 | 2729.3 | -968.1 | ||||||||
eV | -419.023 | 0.218 | -418.805 | -430.358 | 0.338 | -430.020 | 11.335 | -0.120 | 11.215 | 0.000 | 430.358 |