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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 | -112.0970271 | -112.6056077 | 0.5085807 | 0.0000000 | 112.6056077 | ||||||
cm-1 | 1000.9 | 975.7 | 25.2 | ||||||||
eV | -3050.315 | 0.124 | -3050.191 | -3064.154 | 0.121 | -3064.033 | 13.839 | 0.003 | 13.842 | 0.000 | 3064.154 |