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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 | -954.4034684 | -954.7077658 | 0.3042974 | 0.0000000 | 954.7077658 | ||||||
cm-1 | 3736.3 | 3239.8 | 496.5 | ||||||||
eV | -25970.639 | 0.463 | -25970.176 | -25978.919 | 0.402 | -25978.518 | 8.280 | 0.062 | 8.342 | 0.000 | 25978.919 |