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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 | -75.2761526 | -75.7098730 | 0.4337204 | 0.0000000 | 75.7098730 | ||||||
cm-1 | 668.5 | 891.2 | -222.6 | ||||||||
eV | -2048.368 | 0.083 | -2048.285 | -2060.170 | 0.110 | -2060.060 | 11.802 | -0.028 | 11.775 | 0.000 | 2060.170 |