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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 | -1.7507859 | -2.1522590 | 0.4014731 | 0.0000000 | 2.1522590 | ||||||
cm-1 | 1763.8 | 2738.2 | -974.4 | ||||||||
eV | -47.641 | 0.219 | -47.423 | -58.566 | 0.339 | -58.226 | 10.925 | -0.121 | 10.804 | 0.000 | 58.566 |