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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 | -2688.5967310 | -2688.9606504 | 0.3639194 | 0.0000000 | 2688.9606504 | ||||||
cm-1 | 340.5 | 286.8 | 53.6 | ||||||||
eV | -73160.438 | 0.042 | -73160.395 | -73170.340 | 0.036 | -73170.305 | 9.903 | 0.007 | 9.909 | 0.000 | 73170.340 |