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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 | -94.2602895 | -94.6197970 | 0.3595075 | 0.0000000 | 94.6197970 | ||||||
cm-1 | 7954.4 | 8814.3 | -859.8 | ||||||||
eV | -2564.953 | 0.986 | -2563.967 | -2574.736 | 1.093 | -2573.643 | 9.783 | -0.107 | 9.676 | 0.000 | 2574.736 |