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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 | -129.7816035 | -130.1435086 | 0.3619051 | 0.0000000 | 130.1435086 | ||||||
cm-1 | 2867.5 | 2913.7 | -46.2 | ||||||||
eV | -3531.537 | 0.356 | -3531.182 | -3541.385 | 0.361 | -3541.024 | 9.848 | -0.006 | 9.842 | 0.000 | 3541.385 |