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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 | -93.6440749 | -93.9877312 | 0.3436562 | 0.0000000 | 93.9877312 | ||||||
cm-1 | 7711.9 | 8446.8 | -734.9 | ||||||||
eV | -2548.185 | 0.956 | -2547.229 | -2557.536 | 1.047 | -2556.489 | 9.351 | -0.091 | 9.260 | 0.000 | 2557.536 |