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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 | -150.1923001 | -150.5923494 | 0.4000493 | 0.0000000 | 150.5923494 | ||||||
cm-1 | 2789.9 | 3020.2 | -230.4 | ||||||||
eV | -4086.940 | 0.346 | -4086.594 | -4097.826 | 0.374 | -4097.452 | 10.886 | -0.029 | 10.857 | 0.000 | 4097.826 |