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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 | -1053.3393236 | -1053.8622233 | 0.5228997 | 0.0000000 | 1053.8622233 | ||||||
cm-1 | 125.4 | 7.6 | 117.7 | ||||||||
eV | -28662.821 | 0.016 | -28662.805 | -28677.049 | 0.001 | -28677.049 | 14.229 | 0.015 | 14.243 | 0.000 | 28677.049 |