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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 | -598.1188527 | -598.4214403 | 0.3025876 | 0.0000000 | 598.4214403 | ||||||
cm-1 | 4041.3 | 3661.7 | 379.5 | ||||||||
eV | -16275.642 | 0.501 | -16275.141 | -16283.876 | 0.454 | -16283.422 | 8.234 | 0.047 | 8.281 | 0.000 | 16283.876 |