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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 | -15.4837918 | -15.9062159 | 0.4224241 | 0.0000000 | 15.9062159 | ||||||
cm-1 | 1701.9 | 2836.8 | -1134.9 | ||||||||
eV | -421.335 | 0.211 | -421.124 | -432.830 | 0.352 | -432.478 | 11.495 | -0.141 | 11.354 | 0.000 | 432.830 |