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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 | -94.2332110 | -94.5913816 | 0.3581707 | 0.0000000 | 94.5913816 | ||||||
cm-1 | 7806.2 | 8555.7 | -749.5 | ||||||||
eV | -2564.216 | 0.968 | -2563.248 | -2573.962 | 1.061 | -2572.902 | 9.746 | -0.093 | 9.653 | 0.000 | 2573.962 |