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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 | -494.0559137 | -494.4414379 | 0.3855242 | 0.0000000 | 494.4414379 | ||||||
cm-1 | 7015.5 | 8075.6 | -1060.1 | ||||||||
eV | -13443.945 | 0.870 | -13443.075 | -13454.436 | 1.001 | -13453.435 | 10.491 | -0.131 | 10.359 | 0.000 | 13454.436 |