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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 | -352.9926891 | -353.4370518 | 0.4443627 | 0.0000000 | 353.4370518 | ||||||
cm-1 | 2662.5 | 2362.3 | 300.2 | ||||||||
eV | -9605.420 | 0.330 | -9605.089 | -9617.511 | 0.293 | -9617.218 | 12.092 | 0.037 | 12.129 | 0.000 | 9617.511 |