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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 | -622.2056445 | -622.6659607 | 0.4603163 | 0.0000000 | 622.6659607 | ||||||
cm-1 | 1772.6 | 2498.9 | -726.3 | ||||||||
eV | -16931.077 | 0.220 | -16930.857 | -16943.602 | 0.310 | -16943.293 | 12.526 | -0.090 | 12.436 | 0.000 | 16943.602 |