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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 | -93.9854719 | -94.3375453 | 0.3520734 | 0.0000000 | 94.3375453 | ||||||
cm-1 | 7857.4 | 8426.7 | -569.3 | ||||||||
eV | -2557.475 | 0.974 | -2556.501 | -2567.055 | 1.045 | -2566.010 | 9.580 | -0.071 | 9.510 | 0.000 | 2567.055 |