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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 | -75.5167710 | -75.9129310 | 0.3961601 | 0.0000000 | 75.9129310 | ||||||
cm-1 | 642.3 | 902.7 | -260.4 | ||||||||
eV | -2054.916 | 0.080 | -2054.836 | -2065.696 | 0.112 | -2065.584 | 10.780 | -0.032 | 10.748 | 0.000 | 2065.696 |