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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 | -130.0608805 | -130.4274664 | 0.3665858 | 0.0000000 | 130.4274664 | ||||||
cm-1 | 2895.7 | 2942.0 | -46.3 | ||||||||
eV | -3539.137 | 0.359 | -3538.778 | -3549.112 | 0.365 | -3548.747 | 9.975 | -0.006 | 9.970 | 0.000 | 3549.112 |