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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 | -169.4331565 | -169.8217424 | 0.3885860 | 0.0000000 | 169.8217424 | ||||||
cm-1 | 10491.0 | 10894.5 | -403.5 | ||||||||
eV | -4610.511 | 1.301 | -4609.210 | -4621.085 | 1.351 | -4619.734 | 10.574 | -0.050 | 10.524 | 0.000 | 4621.085 |