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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 | -110.9779461 | -111.2309295 | 0.2529834 | 0.0000000 | 111.2309295 | ||||||
cm-1 | 10957.2 | 11431.3 | -474.1 | ||||||||
eV | -3019.863 | 1.359 | -3018.505 | -3026.748 | 1.417 | -3025.330 | 6.884 | -0.059 | 6.825 | 0.000 | 3026.748 |