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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 | -99.5454426 | -100.0260153 | 0.4805727 | 0.0000000 | 100.0260153 | ||||||
cm-1 | 955.4 | 923.0 | 32.4 | ||||||||
eV | -2708.769 | 0.118 | -2708.651 | -2721.846 | 0.114 | -2721.732 | 13.077 | 0.004 | 13.081 | 0.000 | 2721.846 |