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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 | -630.4160673 | -630.7346106 | 0.3185433 | 0.0000000 | 630.7346106 | ||||||
cm-1 | 223.2 | 283.9 | -60.7 | ||||||||
eV | -17154.494 | 0.028 | -17154.466 | -17163.162 | 0.035 | -17163.126 | 8.668 | -0.008 | 8.660 | 0.000 | 17163.162 |