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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 | -74.9036140 | -75.3959661 | 0.4923521 | 0.0000000 | 75.3959661 | ||||||
cm-1 | 741.7 | 1694.4 | -952.6 | ||||||||
eV | -2038.231 | 0.092 | -2038.139 | -2051.629 | 0.210 | -2051.419 | 13.398 | -0.118 | 13.279 | 0.000 | 2051.629 |