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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 | -2863.4461690 | -2863.7074910 | 0.2613220 | 0.0000000 | 2863.7074910 | ||||||
cm-1 | 244.8 | 191.3 | 53.5 | ||||||||
eV | -77918.333 | 0.030 | -77918.303 | -77925.444 | 0.024 | -77925.420 | 7.111 | 0.007 | 7.118 | 0.000 | 77925.444 |