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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 | -49.0976424 | -49.4324219 | 0.3347795 | 0.0000000 | 49.4324219 | ||||||
cm-1 | 186.4 | 491.8 | -305.5 | ||||||||
eV | -1336.015 | 0.023 | -1335.992 | -1345.125 | 0.061 | -1345.064 | 9.110 | -0.038 | 9.072 | 0.000 | 1345.125 |