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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 | -99.5427288 | -100.0294980 | 0.4867692 | 0.0000000 | 100.0294980 | ||||||
cm-1 | 947.4 | 930.7 | 16.6 | ||||||||
eV | -2708.695 | 0.117 | -2708.578 | -2721.941 | 0.115 | -2721.826 | 13.246 | 0.002 | 13.248 | 0.000 | 2721.941 |