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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 | -94.2452469 | -94.6093799 | 0.3641329 | 0.0000000 | 94.6093799 | ||||||
cm-1 | 7989.5 | 8817.6 | -828.1 | ||||||||
eV | -2564.544 | 0.991 | -2563.553 | -2574.452 | 1.093 | -2573.359 | 9.909 | -0.103 | 9.806 | 0.000 | 2574.452 |