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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 | -10.0123624 | -10.2746476 | 0.2622852 | 0.0000000 | 10.2746476 | ||||||
cm-1 | 159.4 | 259.8 | -100.4 | ||||||||
eV | -272.450 | 0.020 | -272.430 | -279.587 | 0.032 | -279.555 | 7.137 | -0.012 | 7.125 | 0.000 | 279.587 |