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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 | -472.8832410 | -473.2703088 | 0.3870678 | 0.0000000 | 473.2703088 | ||||||
cm-1 | 651.3 | 549.2 | 102.1 | ||||||||
eV | -12867.807 | 0.081 | -12867.727 | -12878.340 | 0.068 | -12878.272 | 10.533 | 0.013 | 10.545 | 0.000 | 12878.340 |