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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 | -94.0888200 | -94.4560657 | 0.3672457 | 0.0000000 | 94.4560657 | ||||||
cm-1 | 8269.1 | 8896.0 | -626.9 | ||||||||
eV | -2560.287 | 1.025 | -2559.262 | -2570.280 | 1.103 | -2569.177 | 9.993 | -0.078 | 9.916 | 0.000 | 2570.280 |