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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 | -75.2097517 | -75.5829901 | 0.3732384 | 0.0000000 | 75.5829901 | ||||||
cm-1 | 612.1 | 887.2 | -275.2 | ||||||||
eV | -2046.561 | 0.076 | -2046.486 | -2056.718 | 0.110 | -2056.608 | 10.156 | -0.034 | 10.122 | 0.000 | 2056.718 |