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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 | -677.3260178 | -677.5323940 | 0.2063761 | 0.0000000 | 677.5323940 | ||||||
cm-1 | 697.7 | 608.5 | 89.2 | ||||||||
eV | -18430.978 | 0.087 | -18430.892 | -18436.594 | 0.075 | -18436.519 | 5.616 | 0.011 | 5.627 | 0.000 | 18436.594 |