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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 | -890.4739515 | -890.8053536 | 0.3314020 | 0.0000000 | 890.8053536 | ||||||
cm-1 | 3864.2 | 3510.9 | 353.4 | ||||||||
eV | -24231.029 | 0.479 | -24230.549 | -24240.046 | 0.435 | -24239.611 | 9.018 | 0.044 | 9.062 | 0.000 | 24240.046 |