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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 | -1.7611761 | -2.1712024 | 0.4100263 | 0.0000000 | 2.1712024 | ||||||
cm-1 | 1701.3 | 2734.1 | -1032.8 | ||||||||
eV | -47.924 | 0.211 | -47.713 | -59.081 | 0.339 | -58.742 | 11.157 | -0.128 | 11.029 | 0.000 | 59.081 |