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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 | -297.8910533 | -298.1801259 | 0.2890725 | 0.0000000 | 298.1801259 | ||||||
cm-1 | 389.7 | 355.4 | 34.3 | ||||||||
eV | -8106.028 | 0.048 | -8105.979 | -8113.894 | 0.044 | -8113.850 | 7.866 | 0.004 | 7.870 | 0.000 | 8113.894 |