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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 | -14.7258455 | -14.9136000 | 0.1877545 | 0.0000000 | 14.9136000 | ||||||
cm-1 | 217.7 | 148.1 | 69.7 | ||||||||
eV | -400.711 | 0.027 | -400.684 | -405.820 | 0.018 | -405.801 | 5.109 | 0.009 | 5.118 | 0.000 | 405.820 |