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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 | -49.0000667 | -49.3277917 | 0.3277250 | 0.0000000 | 49.3277917 | ||||||
cm-1 | 194.1 | 490.6 | -296.5 | ||||||||
eV | -1333.360 | 0.024 | -1333.336 | -1342.277 | 0.061 | -1342.217 | 8.918 | -0.037 | 8.881 | 0.000 | 1342.277 |