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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 | -115.3113027 | -115.5992818 | 0.2879791 | 0.0000000 | 115.5992818 | ||||||
cm-1 | 9032.9 | 9029.0 | 3.9 | ||||||||
eV | -3137.780 | 1.120 | -3136.660 | -3145.616 | 1.119 | -3144.497 | 7.836 | 0.000 | 7.837 | 0.000 | 3145.616 |