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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 | -170.3562968 | -170.7288083 | 0.3725116 | 0.0000000 | 170.7288083 | ||||||
cm-1 | 10413.9 | 10791.9 | -378.0 | ||||||||
eV | -4635.631 | 1.291 | -4634.339 | -4645.767 | 1.338 | -4644.429 | 10.137 | -0.047 | 10.090 | 0.000 | 4645.767 |