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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 | -416.2311588 | -416.5304418 | 0.2992830 | 0.0000000 | 416.5304418 | ||||||
cm-1 | 675.9 | 587.8 | 88.2 | ||||||||
eV | -11326.226 | 0.084 | -11326.142 | -11334.370 | 0.073 | -11334.297 | 8.144 | 0.011 | 8.155 | 0.000 | 11334.370 |