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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 | -895.8949296 | -896.2424170 | 0.3474874 | 0.0000000 | 896.2424170 | ||||||
cm-1 | 3870.6 | 3354.8 | 515.8 | ||||||||
eV | -24378.541 | 0.480 | -24378.061 | -24387.996 | 0.416 | -24387.580 | 9.456 | 0.064 | 9.520 | 0.000 | 24387.996 |