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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 | -833.4513888 | -833.8361507 | 0.3847619 | 0.0000000 | 833.8361507 | ||||||
cm-1 | 180.7 | 158.3 | 22.3 | ||||||||
eV | -22679.366 | 0.022 | -22679.343 | -22689.836 | 0.020 | -22689.816 | 10.470 | 0.003 | 10.473 | 0.000 | 22689.836 |