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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 | -957.5736825 | -957.8733504 | 0.2996679 | 0.0000000 | 957.8733504 | ||||||
cm-1 | 3675.3 | 3334.0 | 341.3 | ||||||||
eV | -26056.905 | 0.456 | -26056.449 | -26065.059 | 0.413 | -26064.646 | 8.154 | 0.042 | 8.197 | 0.000 | 26065.059 |