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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 | -14.8275842 | -15.0175891 | 0.1900050 | 0.0000000 | 15.0175891 | ||||||
cm-1 | 223.8 | 148.9 | 74.9 | ||||||||
eV | -403.479 | 0.028 | -403.451 | -408.649 | 0.018 | -408.631 | 5.170 | 0.009 | 5.180 | 0.000 | 408.649 |