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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 | -75.3692709 | -75.7985120 | 0.4292411 | 0.0000000 | 75.7985120 | ||||||
cm-1 | 671.4 | 934.1 | -262.6 | ||||||||
eV | -2050.902 | 0.083 | -2050.819 | -2062.582 | 0.116 | -2062.467 | 11.680 | -0.033 | 11.648 | 0.000 | 2062.582 |