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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 | -261.6140607 | -261.9521103 | 0.3380496 | 0.0000000 | 261.9521103 | ||||||
cm-1 | 90.4 | 272.1 | -181.7 | ||||||||
eV | -7118.881 | 0.011 | -7118.869 | -7128.079 | 0.034 | -7128.046 | 9.199 | -0.023 | 9.176 | 0.000 | 7128.079 |