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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 | -130.1634531 | -130.5301245 | 0.3666714 | 0.0000000 | 130.5301245 | ||||||
cm-1 | 2950.4 | 3008.1 | -57.7 | ||||||||
eV | -3541.928 | 0.366 | -3541.562 | -3551.905 | 0.373 | -3551.532 | 9.978 | -0.007 | 9.970 | 0.000 | 3551.905 |