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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 | -79.1155006 | -79.5428940 | 0.4273933 | 0.0000000 | 79.5428940 | ||||||
cm-1 | 14768.3 | 15815.2 | -1047.0 | ||||||||
eV | -2152.842 | 1.831 | -2151.011 | -2164.472 | 1.961 | -2162.511 | 11.630 | -0.130 | 11.500 | 0.000 | 2164.472 |