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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 | -129.9709019 | -130.3534089 | 0.3825070 | 0.0000000 | 130.3534089 | ||||||
cm-1 | 3053.2 | 3084.1 | -30.9 | ||||||||
eV | -3536.688 | 0.379 | -3536.310 | -3547.097 | 0.382 | -3546.714 | 10.409 | -0.004 | 10.405 | 0.000 | 3547.097 |