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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 | -94.0697563 | -94.4476043 | 0.3778479 | 0.0000000 | 94.4476043 | ||||||
cm-1 | 8228.9 | 8802.2 | -573.3 | ||||||||
eV | -2559.768 | 1.020 | -2558.748 | -2570.050 | 1.091 | -2568.959 | 10.282 | -0.071 | 10.211 | 0.000 | 2570.050 |