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 | -488.8689684 | -489.2630780 | 0.3941095 | 0.0000000 | 489.2630780 | ||||||
cm-1 | 1083.1 | 949.8 | 133.3 | ||||||||
eV | -13302.801 | 0.134 | -13302.667 | -13313.525 | 0.118 | -13313.408 | 10.724 | 0.017 | 10.741 | 0.000 | 13313.525 |