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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 | -1054.5101172 | -1055.0266268 | 0.5165096 | 0.0000000 | 1055.0266268 | ||||||
cm-1 | 91.4 | 9.8 | 81.6 | ||||||||
eV | -28694.680 | 0.011 | -28694.668 | -28708.735 | 0.001 | -28708.733 | 14.055 | 0.010 | 14.065 | 0.000 | 28708.735 |