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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 | -2669.1355179 | -2669.5554700 | 0.4199521 | 0.0000000 | 2669.5554700 | ||||||
cm-1 | 350.7 | 313.8 | 37.0 | ||||||||
eV | -72630.871 | 0.043 | -72630.828 | -72642.299 | 0.039 | -72642.260 | 11.427 | 0.005 | 11.432 | 0.000 | 72642.299 |