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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 | -957.5634636 | -957.8569681 | 0.2935045 | 0.0000000 | 957.8569681 | ||||||
cm-1 | 3707.2 | 3379.4 | 327.8 | ||||||||
eV | -26056.627 | 0.460 | -26056.167 | -26064.614 | 0.419 | -26064.195 | 7.987 | 0.041 | 8.027 | 0.000 | 26064.614 |