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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 | -2660.7135595 | -2660.9877025 | 0.2741430 | 0.0000000 | 2660.9877025 | ||||||
cm-1 | 231.0 | 297.1 | -66.1 | ||||||||
eV | -72401.698 | 0.029 | -72401.669 | -72409.158 | 0.037 | -72409.121 | 7.460 | -0.008 | 7.452 | 0.000 | 72409.158 |