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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 | -5150.6651797 | -5151.0425960 | 0.3774163 | 0.0000000 | 5151.0425960 | ||||||
cm-1 | 170.7 | 151.2 | 19.5 | ||||||||
eV | -140156.727 | 0.021 | -140156.706 | -140166.997 | 0.019 | -140166.979 | 10.270 | 0.002 | 10.272 | 0.000 | 140166.997 |