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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 | -94.2564187 | -94.6163943 | 0.3599757 | 0.0000000 | 94.6163943 | ||||||
cm-1 | 7748.0 | 8535.3 | -787.3 | ||||||||
eV | -2564.848 | 0.961 | -2563.887 | -2574.643 | 1.058 | -2573.585 | 9.795 | -0.098 | 9.698 | 0.000 | 2574.643 |