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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 | -168.2756728 | -168.6141960 | 0.3385232 | 0.0000000 | 168.6141960 | ||||||
cm-1 | 9751.4 | 10436.1 | -684.8 | ||||||||
eV | -4579.014 | 1.209 | -4577.805 | -4588.226 | 1.294 | -4586.932 | 9.212 | -0.085 | 9.127 | 0.000 | 4588.226 |