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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 | -15.4170943 | -15.8420900 | 0.4249958 | 0.0000000 | 15.8420900 | ||||||
cm-1 | 1532.9 | 2771.5 | -1238.6 | ||||||||
eV | -419.520 | 0.190 | -419.330 | -431.085 | 0.344 | -430.742 | 11.565 | -0.154 | 11.411 | 0.000 | 431.085 |