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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 | -94.2487547 | -94.6152965 | 0.3665418 | 0.0000000 | 94.6152965 | ||||||
cm-1 | 7581.1 | 8392.4 | -811.3 | ||||||||
eV | -2564.639 | 0.940 | -2563.699 | -2574.613 | 1.041 | -2573.573 | 9.974 | -0.101 | 9.874 | 0.000 | 2574.613 |