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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 | -94.3096082 | -94.6734249 | 0.3638167 | 0.0000000 | 94.6734249 | ||||||
cm-1 | 7899.6 | 8739.9 | -840.3 | ||||||||
eV | -2566.295 | 0.979 | -2565.316 | -2576.195 | 1.084 | -2575.111 | 9.900 | -0.104 | 9.796 | 0.000 | 2576.195 |