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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 | -954.0846230 | -954.4102239 | 0.3256008 | 0.0000000 | 954.4102239 | ||||||
cm-1 | 3571.4 | 3238.7 | 332.7 | ||||||||
eV | -25961.963 | 0.443 | -25961.520 | -25970.823 | 0.402 | -25970.421 | 8.860 | 0.041 | 8.901 | 0.000 | 25970.823 |