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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 | -957.5389282 | -957.8358964 | 0.2969682 | 0.0000000 | 957.8358964 | ||||||
cm-1 | 3787.3 | 3395.8 | 391.4 | ||||||||
eV | -26055.959 | 0.470 | -26055.490 | -26064.040 | 0.421 | -26063.619 | 8.081 | 0.049 | 8.129 | 0.000 | 26064.040 |