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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 | -37.9691923 | -38.3521446 | 0.3829524 | 0.0000000 | 38.3521446 | ||||||
cm-1 | 1426.3 | 1394.8 | 31.5 | ||||||||
eV | -1033.194 | 0.177 | -1033.017 | -1043.615 | 0.173 | -1043.442 | 10.421 | 0.004 | 10.425 | 0.000 | 1043.615 |