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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 | -94.1257713 | -94.4952200 | 0.3694486 | 0.0000000 | 94.4952200 | ||||||
cm-1 | 8275.1 | 8939.2 | -664.1 | ||||||||
eV | -2561.292 | 1.026 | -2560.267 | -2571.346 | 1.108 | -2570.237 | 10.053 | -0.082 | 9.971 | 0.000 | 2571.346 |