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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 | -138.7589618 | -139.0829872 | 0.3240254 | 0.0000000 | 139.0829872 | ||||||
cm-1 | 5696.5 | 5187.3 | 509.2 | ||||||||
eV | -3775.823 | 0.706 | -3775.117 | -3784.641 | 0.643 | -3783.997 | 8.817 | 0.063 | 8.880 | 0.000 | 3784.641 |