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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 | -94.3044653 | -94.6693148 | 0.3648495 | 0.0000000 | 94.6693148 | ||||||
cm-1 | 7630.6 | 8442.5 | -811.9 | ||||||||
eV | -2566.155 | 0.946 | -2565.209 | -2576.083 | 1.047 | -2575.036 | 9.928 | -0.101 | 9.827 | 0.000 | 2576.083 |