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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 | -299.5872582 | -299.8593448 | 0.2720866 | 0.0000000 | 299.8593448 | ||||||
cm-1 | 394.6 | 334.7 | 60.0 | ||||||||
eV | -8152.184 | 0.049 | -8152.135 | -8159.588 | 0.041 | -8159.546 | 7.404 | 0.007 | 7.411 | 0.000 | 8159.588 |