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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 | -1054.2100190 | -1054.7431520 | 0.5331330 | 0.0000000 | 1054.7431520 | ||||||
cm-1 | 98.4 | 10.1 | 88.3 | ||||||||
eV | -28686.513 | 0.012 | -28686.501 | -28701.021 | 0.001 | -28701.020 | 14.507 | 0.011 | 14.518 | 0.000 | 28701.021 |