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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 | -130.1487951 | -130.5239910 | 0.3751960 | 0.0000000 | 130.5239910 | ||||||
cm-1 | 2875.4 | 2955.0 | -79.6 | ||||||||
eV | -3541.529 | 0.357 | -3541.172 | -3551.738 | 0.366 | -3551.372 | 10.210 | -0.010 | 10.200 | 0.000 | 3551.738 |