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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 | -170.3999732 | -170.7827225 | 0.3827493 | 0.0000000 | 170.7827225 | ||||||
cm-1 | 10306.4 | 10694.7 | -388.3 | ||||||||
eV | -4636.819 | 1.278 | -4635.541 | -4647.234 | 1.326 | -4645.908 | 10.415 | -0.048 | 10.367 | 0.000 | 4647.234 |