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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 | -131.3927086 | -131.7148040 | 0.3220954 | 0.0000000 | 131.7148040 | ||||||
cm-1 | 9940.7 | 8515.2 | 1425.6 | ||||||||
eV | -3575.377 | 1.232 | -3574.145 | -3584.142 | 1.056 | -3583.086 | 8.765 | 0.177 | 8.941 | 0.000 | 3584.142 |