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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 | -660.0262942 | -660.3146462 | 0.2883520 | 0.0000000 | 660.3146462 | ||||||
cm-1 | 260.6 | 214.1 | 46.5 | ||||||||
eV | -17960.229 | 0.032 | -17960.197 | -17968.075 | 0.027 | -17968.049 | 7.846 | 0.006 | 7.852 | 0.000 | 17968.075 |