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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 | -118.1303383 | -118.3985806 | 0.2682423 | 0.0000000 | 118.3985806 | ||||||
cm-1 | 18588.1 | 18631.3 | -43.2 | ||||||||
eV | -3214.490 | 2.305 | -3212.185 | -3221.789 | 2.310 | -3219.479 | 7.299 | -0.005 | 7.294 | 0.000 | 3221.789 |