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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 | -93.7328562 | -94.0480990 | 0.3152429 | 0.0000000 | 94.0480990 | ||||||
cm-1 | 7797.3 | 8548.0 | -750.7 | ||||||||
eV | -2550.601 | 0.967 | -2549.634 | -2559.179 | 1.060 | -2558.119 | 8.578 | -0.093 | 8.485 | 0.000 | 2559.179 |