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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 | -76.9263726 | -77.3371376 | 0.4107651 | 0.0000000 | 77.3371376 | ||||||
cm-1 | 5488.2 | 5675.4 | -187.2 | ||||||||
eV | -2093.273 | 0.680 | -2092.593 | -2104.451 | 0.704 | -2103.747 | 11.177 | -0.023 | 11.154 | 0.000 | 2104.451 |