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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 | -890.1107993 | -890.4746365 | 0.3638372 | 0.0000000 | 890.4746365 | ||||||
cm-1 | 3235.9 | 3122.0 | 113.8 | ||||||||
eV | -24221.147 | 0.401 | -24220.745 | -24231.047 | 0.387 | -24230.660 | 9.901 | 0.014 | 9.915 | 0.000 | 24231.047 |