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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 | -55.4697848 | -55.8789813 | 0.4091966 | 0.0000000 | 55.8789813 | ||||||
cm-1 | 3557.0 | 4002.1 | -445.1 | ||||||||
eV | -1509.410 | 0.441 | -1508.969 | -1520.544 | 0.496 | -1520.048 | 11.135 | -0.055 | 11.080 | 0.000 | 1520.544 |