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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 | -99.3022772 | -99.8431845 | 0.5409072 | 0.0000000 | 99.8431845 | ||||||
cm-1 | 1316.2 | 1780.5 | -464.3 | ||||||||
eV | -2702.152 | 0.163 | -2701.989 | -2716.871 | 0.221 | -2716.650 | 14.719 | -0.058 | 14.661 | 0.000 | 2716.871 |