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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 | -5091.7377942 | -5092.0587574 | 0.3209632 | 0.0000000 | 5092.0587574 | ||||||
cm-1 | 209.6 | 201.1 | 8.5 | ||||||||
eV | -138553.232 | 0.026 | -138553.206 | -138561.965 | 0.025 | -138561.941 | 8.734 | 0.001 | 8.735 | 0.000 | 138561.965 |