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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 | -93.9949992 | -94.3435663 | 0.3485671 | 0.0000000 | 94.3435663 | ||||||
cm-1 | 7779.4 | 8419.4 | -640.1 | ||||||||
eV | -2557.734 | 0.965 | -2556.769 | -2567.219 | 1.044 | -2566.175 | 9.485 | -0.079 | 9.406 | 0.000 | 2567.219 |