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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 | -129.8976612 | -130.2663090 | 0.3686477 | 0.0000000 | 130.2663090 | ||||||
cm-1 | 2995.8 | 2918.6 | 77.2 | ||||||||
eV | -3534.695 | 0.371 | -3534.324 | -3544.727 | 0.362 | -3544.365 | 10.031 | 0.010 | 10.041 | 0.000 | 3544.727 |