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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 | -130.0441541 | -130.4224799 | 0.3783258 | 0.0000000 | 130.4224799 | ||||||
cm-1 | 2913.1 | 3035.2 | -122.1 | ||||||||
eV | -3538.681 | 0.361 | -3538.320 | -3548.976 | 0.376 | -3548.600 | 10.295 | -0.015 | 10.280 | 0.000 | 3548.976 |