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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 | -94.0094504 | -94.3651444 | 0.3556940 | 0.0000000 | 94.3651444 | ||||||
cm-1 | 8463.0 | 9075.6 | -612.6 | ||||||||
eV | -2558.127 | 1.049 | -2557.078 | -2567.806 | 1.125 | -2566.681 | 9.679 | -0.076 | 9.603 | 0.000 | 2567.806 |