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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 | -25.8485112 | -26.2462315 | 0.3977203 | 0.0000000 | 26.2462315 | ||||||
cm-1 | 164.7 | 141.5 | 23.3 | ||||||||
eV | -703.374 | 0.020 | -703.353 | -714.196 | 0.018 | -714.179 | 10.823 | 0.003 | 10.825 | 0.000 | 714.196 |