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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 | -958.2228535 | -958.5361365 | 0.3132830 | 0.0000000 | 958.5361365 | ||||||
cm-1 | 3818.0 | 3437.7 | 380.3 | ||||||||
eV | -26074.570 | 0.473 | -26074.097 | -26083.095 | 0.426 | -26082.669 | 8.525 | 0.047 | 8.572 | 0.000 | 26083.095 |