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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 | -170.3857238 | -170.7754368 | 0.3897129 | 0.0000000 | 170.7754368 | ||||||
cm-1 | 10310.9 | 10729.6 | -418.6 | ||||||||
eV | -4636.431 | 1.278 | -4635.153 | -4647.036 | 1.330 | -4645.706 | 10.605 | -0.052 | 10.553 | 0.000 | 4647.036 |