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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 | -94.2417572 | -94.6070658 | 0.3653086 | 0.0000000 | 94.6070658 | ||||||
cm-1 | 7997.9 | 8865.2 | -867.3 | ||||||||
eV | -2564.449 | 0.992 | -2563.457 | -2574.389 | 1.099 | -2573.290 | 9.941 | -0.108 | 9.833 | 0.000 | 2574.389 |