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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 | -496.9309476 | -497.2530602 | 0.3221126 | 0.0000000 | 497.2530602 | ||||||
cm-1 | 578.4 | 395.8 | 182.6 | ||||||||
eV | -13522.179 | 0.072 | -13522.107 | -13530.944 | 0.049 | -13530.895 | 8.765 | 0.023 | 8.788 | 0.000 | 13530.944 |