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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 | -957.5432823 | -957.8404889 | 0.2972066 | 0.0000000 | 957.8404889 | ||||||
cm-1 | 3784.7 | 3432.2 | 352.5 | ||||||||
eV | -26056.078 | 0.469 | -26055.609 | -26064.165 | 0.426 | -26063.740 | 8.087 | 0.044 | 8.131 | 0.000 | 26064.165 |