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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 | -2172.6497102 | -2172.9113837 | 0.2616735 | 0.0000000 | 2172.9113837 | ||||||
cm-1 | 400.4 | 353.1 | 47.3 | ||||||||
eV | -59120.805 | 0.050 | -59120.756 | -59127.926 | 0.044 | -59127.882 | 7.120 | 0.006 | 7.126 | 0.000 | 59127.926 |