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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 | -340.3858166 | -340.7605654 | 0.3747488 | 0.0000000 | 340.7605654 | ||||||
cm-1 | 2674.9 | 2663.9 | 11.0 | ||||||||
eV | -9262.369 | 0.332 | -9262.037 | -9272.567 | 0.330 | -9272.236 | 10.197 | 0.001 | 10.199 | 0.000 | 9272.567 |