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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 | -2650.1825107 | -2650.5548741 | 0.3723635 | 0.0000000 | 2650.5548741 | ||||||
cm-1 | 429.7 | 356.1 | 73.7 | ||||||||
eV | -72115.134 | 0.053 | -72115.080 | -72125.266 | 0.044 | -72125.222 | 10.133 | 0.009 | 10.142 | 0.000 | 72125.266 |