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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 | -340.9924051 | -341.3550849 | 0.3626799 | 0.0000000 | 341.3550849 | ||||||
cm-1 | 1163.9 | 1131.9 | 32.0 | ||||||||
eV | -9278.875 | 0.144 | -9278.731 | -9288.744 | 0.140 | -9288.604 | 9.869 | 0.004 | 9.873 | 0.000 | 9288.744 |