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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 | -111.2612823 | -111.5360881 | 0.2748058 | 0.0000000 | 111.5360881 | ||||||
cm-1 | 11076.6 | 11289.2 | -212.6 | ||||||||
eV | -3027.573 | 1.373 | -3026.200 | -3035.051 | 1.400 | -3033.652 | 7.478 | -0.026 | 7.451 | 0.000 | 3035.051 |