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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 | -15.4577492 | -15.8769892 | 0.4192400 | 0.0000000 | 15.8769892 | ||||||
cm-1 | 1832.6 | 2736.3 | -903.7 | ||||||||
eV | -420.627 | 0.227 | -420.400 | -432.035 | 0.339 | -431.696 | 11.408 | -0.112 | 11.296 | 0.000 | 432.035 |