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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 | -342.1180346 | -342.4818658 | 0.3638312 | 0.0000000 | 342.4818658 | ||||||
cm-1 | 2842.7 | 2819.0 | 23.7 | ||||||||
eV | -9309.505 | 0.352 | -9309.153 | -9319.406 | 0.350 | -9319.056 | 9.900 | 0.003 | 9.903 | 0.000 | 9319.406 |