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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 | -957.5475097 | -957.8414461 | 0.2939364 | 0.0000000 | 957.8414461 | ||||||
cm-1 | 3754.7 | 3383.1 | 371.6 | ||||||||
eV | -26056.193 | 0.466 | -26055.727 | -26064.191 | 0.419 | -26063.772 | 7.998 | 0.046 | 8.044 | 0.000 | 26064.191 |