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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 | -169.9789330 | -170.3922052 | 0.4132722 | 0.0000000 | 170.3922052 | ||||||
cm-1 | 10573.5 | 10492.9 | 80.6 | ||||||||
eV | -4625.362 | 1.311 | -4624.051 | -4636.608 | 1.301 | -4635.307 | 11.246 | 0.010 | 11.256 | 0.000 | 4636.608 |