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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 | -2647.2159970 | -2647.5847596 | 0.3687626 | 0.0000000 | 2647.5847596 | ||||||
cm-1 | 586.0 | 356.7 | 229.3 | ||||||||
eV | -72034.411 | 0.073 | -72034.338 | -72044.445 | 0.044 | -72044.401 | 10.035 | 0.028 | 10.063 | 0.000 | 72044.445 |