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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 | -93.8404564 | -94.1848706 | 0.3444142 | 0.0000000 | 94.1848706 | ||||||
cm-1 | 8084.7 | 8432.6 | -347.9 | ||||||||
eV | -2553.529 | 1.002 | -2552.526 | -2562.901 | 1.046 | -2561.855 | 9.372 | -0.043 | 9.329 | 0.000 | 2562.901 |