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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 | -26.0497477 | -26.4846956 | 0.4349479 | 0.0000000 | 26.4846956 | ||||||
cm-1 | 4513.7 | 5598.4 | -1084.7 | ||||||||
eV | -708.850 | 0.560 | -708.290 | -720.685 | 0.694 | -719.991 | 11.836 | -0.134 | 11.701 | 0.000 | 720.685 |