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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 | -94.2254378 | -94.5871299 | 0.3616921 | 0.0000000 | 94.5871299 | ||||||
cm-1 | 7750.5 | 8527.2 | -776.7 | ||||||||
eV | -2564.005 | 0.961 | -2563.044 | -2573.847 | 1.057 | -2572.789 | 9.842 | -0.096 | 9.746 | 0.000 | 2573.847 |