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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 | -398.1671245 | -398.5460208 | 0.3788963 | 0.0000000 | 398.5460208 | ||||||
cm-1 | 1232.6 | 1291.0 | -58.4 | ||||||||
eV | -10834.678 | 0.153 | -10834.526 | -10844.989 | 0.160 | -10844.829 | 10.310 | -0.007 | 10.303 | 0.000 | 10844.989 |