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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 | -237.5553646 | -237.8604686 | 0.3051040 | 0.0000000 | 237.8604686 | ||||||
cm-1 | 4508.5 | 4109.8 | 398.7 | ||||||||
eV | -6464.210 | 0.559 | -6463.651 | -6472.513 | 0.510 | -6472.003 | 8.302 | 0.049 | 8.352 | 0.000 | 6472.513 |