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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 | -15.4807673 | -15.9033576 | 0.4225903 | 0.0000000 | 15.9033576 | ||||||
cm-1 | 1867.2 | 2765.1 | -897.9 | ||||||||
eV | -421.253 | 0.232 | -421.022 | -432.752 | 0.343 | -432.410 | 11.499 | -0.111 | 11.388 | 0.000 | 432.752 |