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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 | -324.1000246 | -324.6534621 | 0.5534375 | 0.0000000 | 324.6534621 | ||||||
cm-1 | 2093.5 | 2607.1 | -513.6 | ||||||||
eV | -8819.210 | 0.260 | -8818.951 | -8834.270 | 0.323 | -8833.947 | 15.060 | -0.064 | 14.996 | 0.000 | 8834.270 |