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 | -0.6109027 | -1.1761507 | 0.5652480 | 0.0000000 | 1.1761507 | ||||||
cm-1 | 1020.1 | 2119.9 | -1099.7 | ||||||||
eV | -16.624 | 0.126 | -16.497 | -32.005 | 0.263 | -31.742 | 15.381 | -0.136 | 15.245 | 0.000 | 32.005 |