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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 | -3019.7188975 | -3020.1246164 | 0.4057189 | 0.0000000 | 3020.1246164 | ||||||
cm-1 | 248.8 | 216.1 | 32.7 | ||||||||
eV | -82170.730 | 0.031 | -82170.699 | -82181.770 | 0.027 | -82181.743 | 11.040 | 0.004 | 11.044 | 0.000 | 82181.770 |