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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 | -74.5628884 | -74.9024430 | 0.3395546 | 0.0000000 | 74.9024430 | ||||||
cm-1 | 544.3 | 909.3 | -365.0 | ||||||||
eV | -2028.959 | 0.067 | -2028.892 | -2038.199 | 0.113 | -2038.086 | 9.240 | -0.045 | 9.194 | 0.000 | 2038.199 |