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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 | -56.9200912 | -57.0710849 | 0.1509937 | 0.0000000 | 57.0710849 | ||||||
cm-1 | 10498.9 | 8132.5 | 2366.4 | ||||||||
eV | -1548.874 | 1.302 | -1547.573 | -1552.983 | 1.008 | -1551.975 | 4.109 | 0.293 | 4.402 | 0.000 | 1552.983 |