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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 | -2686.3416388 | -2686.7012604 | 0.3596216 | 0.0000000 | 2686.7012604 | ||||||
cm-1 | 317.4 | 287.7 | 29.8 | ||||||||
eV | -73099.074 | 0.039 | -73099.034 | -73108.859 | 0.036 | -73108.824 | 9.786 | 0.004 | 9.789 | 0.000 | 73108.859 |