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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 | -184.1103937 | -184.5849683 | 0.4745746 | 0.0000000 | 184.5849683 | ||||||
cm-1 | 1921.4 | 2418.3 | -496.9 | ||||||||
eV | -5009.899 | 0.238 | -5009.660 | -5022.812 | 0.300 | -5022.513 | 12.914 | -0.062 | 12.852 | 0.000 | 5022.812 |