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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 | -99.5450941 | -100.0247793 | 0.4796852 | 0.0000000 | 100.0247793 | ||||||
cm-1 | 955.6 | 924.5 | 31.1 | ||||||||
eV | -2708.760 | 0.118 | -2708.641 | -2721.813 | 0.115 | -2721.698 | 13.053 | 0.004 | 13.057 | 0.000 | 2721.813 |