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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 | -957.5551186 | -957.8526122 | 0.2974936 | 0.0000000 | 957.8526122 | ||||||
cm-1 | 3736.6 | 3387.1 | 349.4 | ||||||||
eV | -26056.400 | 0.463 | -26055.937 | -26064.495 | 0.420 | -26064.075 | 8.095 | 0.043 | 8.139 | 0.000 | 26064.495 |