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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 | -75.4504336 | -75.8441982 | 0.3937646 | 0.0000000 | 75.8441982 | ||||||
cm-1 | 647.9 | 911.5 | -263.7 | ||||||||
eV | -2053.111 | 0.080 | -2053.030 | -2063.826 | 0.113 | -2063.713 | 10.715 | -0.033 | 10.682 | 0.000 | 2063.826 |