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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 | -91.3650709 | -91.8467804 | 0.4817096 | 0.0000000 | 91.8467804 | ||||||
cm-1 | 1090.2 | 1167.8 | -77.6 | ||||||||
eV | -2486.170 | 0.135 | -2486.035 | -2499.278 | 0.145 | -2499.133 | 13.108 | -0.010 | 13.098 | 0.000 | 2499.278 |