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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 | -170.3852943 | -170.7712835 | 0.3859892 | 0.0000000 | 170.7712835 | ||||||
cm-1 | 10328.3 | 10729.2 | -401.0 | ||||||||
eV | -4636.420 | 1.281 | -4635.139 | -4646.923 | 1.330 | -4645.593 | 10.503 | -0.050 | 10.454 | 0.000 | 4646.923 |