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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 | -958.4712130 | -958.7760410 | 0.3048280 | 0.0000000 | 958.7760410 | ||||||
cm-1 | 3814.8 | 3043.7 | 771.2 | ||||||||
eV | -26081.328 | 0.473 | -26080.855 | -26089.623 | 0.377 | -26089.246 | 8.295 | 0.096 | 8.390 | 0.000 | 26089.623 |