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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 | -834.1188076 | -834.4888683 | 0.3700607 | 0.0000000 | 834.4888683 | ||||||
cm-1 | 1248.4 | 1457.0 | -208.6 | ||||||||
eV | -22697.527 | 0.155 | -22697.372 | -22707.597 | 0.181 | -22707.416 | 10.070 | -0.026 | 10.044 | 0.000 | 22707.597 |