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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 | -99.8654388 | -100.4458914 | 0.5804527 | 0.0000000 | 100.4458914 | ||||||
cm-1 | 1475.6 | 2001.4 | -525.9 | ||||||||
eV | -2717.477 | 0.183 | -2717.294 | -2733.272 | 0.248 | -2733.024 | 15.795 | -0.065 | 15.730 | 0.000 | 2733.272 |