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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 | -1054.7120411 | -1055.2232540 | 0.5112129 | 0.0000000 | 1055.2232540 | ||||||
cm-1 | 109.4 | 41.7 | 67.7 | ||||||||
eV | -28700.174 | 0.014 | -28700.161 | -28714.085 | 0.005 | -28714.080 | 13.911 | 0.008 | 13.919 | 0.000 | 28714.085 |