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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 | -957.5494550 | -957.8479528 | 0.2984979 | 0.0000000 | 957.8479528 | ||||||
cm-1 | 3705.5 | 3356.7 | 348.9 | ||||||||
eV | -26056.246 | 0.459 | -26055.786 | -26064.368 | 0.416 | -26063.952 | 8.123 | 0.043 | 8.166 | 0.000 | 26064.368 |