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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 | -48.8307599 | -49.0880870 | 0.2573271 | 0.0000000 | 49.0880870 | ||||||
cm-1 | 188.8 | 425.5 | -236.7 | ||||||||
eV | -1328.753 | 0.023 | -1328.729 | -1335.755 | 0.053 | -1335.702 | 7.002 | -0.029 | 6.973 | 0.000 | 1335.755 |