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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 | -170.5094202 | -170.8994845 | 0.3900643 | 0.0000000 | 170.8994845 | ||||||
cm-1 | 10362.4 | 10757.8 | -395.4 | ||||||||
eV | -4639.797 | 1.285 | -4638.513 | -4650.411 | 1.334 | -4649.078 | 10.614 | -0.049 | 10.565 | 0.000 | 4650.411 |