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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 | -2401.4184134 | -2401.7753426 | 0.3569292 | 0.0000000 | 2401.7753426 | ||||||
cm-1 | 1118.8 | 1168.9 | -50.1 | ||||||||
eV | -65345.918 | 0.139 | -65345.780 | -65355.631 | 0.145 | -65355.486 | 9.713 | -0.006 | 9.706 | 0.000 | 65355.631 |