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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 | -894.4678700 | -894.8026125 | 0.3347424 | 0.0000000 | 894.8026125 | ||||||
cm-1 | 4032.3 | 3499.6 | 532.6 | ||||||||
eV | -24339.709 | 0.500 | -24339.209 | -24348.817 | 0.434 | -24348.383 | 9.109 | 0.066 | 9.175 | 0.000 | 24348.817 |