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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 | -129.9703940 | -130.3423995 | 0.3720055 | 0.0000000 | 130.3423995 | ||||||
cm-1 | 3040.5 | 3063.0 | -22.5 | ||||||||
eV | -3536.674 | 0.377 | -3536.297 | -3546.797 | 0.380 | -3546.417 | 10.123 | -0.003 | 10.120 | 0.000 | 3546.797 |