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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 | -749.4894743 | -749.7597871 | 0.2703128 | 0.0000000 | 749.7597871 | ||||||
cm-1 | 319.3 | 248.8 | 70.6 | ||||||||
eV | -20394.646 | 0.040 | -20394.606 | -20402.001 | 0.031 | -20401.971 | 7.356 | 0.009 | 7.364 | 0.000 | 20402.001 |