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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 | -75.4742002 | -75.8632589 | 0.3890588 | 0.0000000 | 75.8632589 | ||||||
cm-1 | 645.0 | 903.7 | -258.7 | ||||||||
eV | -2053.757 | 0.080 | -2053.677 | -2064.344 | 0.112 | -2064.232 | 10.587 | -0.032 | 10.555 | 0.000 | 2064.344 |