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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 | -94.0131660 | -94.3644995 | 0.3513335 | 0.0000000 | 94.3644995 | ||||||
cm-1 | 7644.5 | 8344.3 | -699.8 | ||||||||
eV | -2558.228 | 0.948 | -2557.281 | -2567.789 | 1.035 | -2566.754 | 9.560 | -0.087 | 9.474 | 0.000 | 2567.789 |