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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 | -99.5301620 | -100.0005352 | 0.4703732 | 0.0000000 | 100.0005352 | ||||||
cm-1 | 922.4 | 902.8 | 19.6 | ||||||||
eV | -2708.353 | 0.114 | -2708.239 | -2721.153 | 0.112 | -2721.041 | 12.800 | 0.002 | 12.802 | 0.000 | 2721.153 |