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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 | -38.0247802 | -38.4176303 | 0.3928501 | 0.0000000 | 38.4176303 | ||||||
cm-1 | 1413.8 | 1420.7 | -7.0 | ||||||||
eV | -1034.707 | 0.175 | -1034.532 | -1045.397 | 0.176 | -1045.221 | 10.690 | -0.001 | 10.689 | 0.000 | 1045.397 |