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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 | -15.4481623 | -15.8634313 | 0.4152689 | 0.0000000 | 15.8634313 | ||||||
cm-1 | 1781.3 | 2780.9 | -999.5 | ||||||||
eV | -420.366 | 0.221 | -420.145 | -431.666 | 0.345 | -431.321 | 11.300 | -0.124 | 11.176 | 0.000 | 431.666 |