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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 | -75.4738240 | -75.8628816 | 0.3890576 | 0.0000000 | 75.8628816 | ||||||
cm-1 | 646.3 | 904.3 | -258.1 | ||||||||
eV | -2053.747 | 0.080 | -2053.667 | -2064.334 | 0.112 | -2064.222 | 10.587 | -0.032 | 10.555 | 0.000 | 2064.334 |