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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 | -484.6301392 | -484.9841492 | 0.3540100 | 0.0000000 | 484.9841492 | ||||||
cm-1 | 541.0 | 388.9 | 152.1 | ||||||||
eV | -13187.457 | 0.067 | -13187.390 | -13197.090 | 0.048 | -13197.042 | 9.633 | 0.019 | 9.652 | 0.000 | 13197.090 |