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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 | -170.1906386 | -170.5710382 | 0.3803996 | 0.0000000 | 170.5710382 | ||||||
cm-1 | 10371.0 | 10772.0 | -401.1 | ||||||||
eV | -4631.123 | 1.286 | -4629.837 | -4641.474 | 1.336 | -4640.138 | 10.351 | -0.050 | 10.301 | 0.000 | 4641.474 |