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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 | -595.0384334 | -595.3524629 | 0.3140295 | 0.0000000 | 595.3524629 | ||||||
cm-1 | 3928.3 | 3597.6 | 330.7 | ||||||||
eV | -16191.819 | 0.487 | -16191.332 | -16200.364 | 0.446 | -16199.918 | 8.545 | 0.041 | 8.586 | 0.000 | 16200.364 |