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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 | -14.9392333 | -15.2436288 | 0.3043956 | 0.0000000 | 15.2436288 | ||||||
cm-1 | 1066.6 | 1006.4 | 60.2 | ||||||||
eV | -406.517 | 0.132 | -406.385 | -414.800 | 0.125 | -414.675 | 8.283 | 0.007 | 8.290 | 0.000 | 414.800 |