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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 | -114.5552711 | -114.8418766 | 0.2866054 | 0.0000000 | 114.8418766 | ||||||
cm-1 | 9025.1 | 9095.9 | -70.8 | ||||||||
eV | -3117.207 | 1.119 | -3116.088 | -3125.006 | 1.128 | -3123.879 | 7.799 | -0.009 | 7.790 | 0.000 | 3125.006 |