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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 | -169.9653713 | -170.3470248 | 0.3816536 | 0.0000000 | 170.3470248 | ||||||
cm-1 | 10303.5 | 10629.6 | -326.1 | ||||||||
eV | -4624.993 | 1.277 | -4623.715 | -4635.378 | 1.318 | -4634.060 | 10.385 | -0.040 | 10.345 | 0.000 | 4635.378 |