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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 | -99.8648458 | -100.4459308 | 0.5810850 | 0.0000000 | 100.4459308 | ||||||
cm-1 | 1331.6 | 1840.3 | -508.7 | ||||||||
eV | -2717.461 | 0.165 | -2717.296 | -2733.273 | 0.228 | -2733.045 | 15.812 | -0.063 | 15.749 | 0.000 | 2733.273 |