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 | -597.4552200 | -597.7549528 | 0.2997328 | 0.0000000 | 597.7549528 | ||||||
cm-1 | 4080.0 | 3729.3 | 350.7 | ||||||||
eV | -16257.583 | 0.506 | -16257.077 | -16265.739 | 0.462 | -16265.277 | 8.156 | 0.043 | 8.200 | 0.000 | 16265.739 |