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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 | -94.3072189 | -94.6719998 | 0.3647809 | 0.0000000 | 94.6719998 | ||||||
cm-1 | 7628.7 | 8443.6 | -814.9 | ||||||||
eV | -2566.230 | 0.946 | -2565.284 | -2576.156 | 1.047 | -2575.109 | 9.926 | -0.101 | 9.825 | 0.000 | 2576.156 |