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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 | -243.2945854 | -243.6446394 | 0.3500540 | 0.0000000 | 243.6446394 | ||||||
cm-1 | 2867.7 | 3809.8 | -942.1 | ||||||||
eV | -6620.382 | 0.356 | -6620.027 | -6629.908 | 0.472 | -6629.435 | 9.525 | -0.117 | 9.409 | 0.000 | 6629.908 |