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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 | -169.9384097 | -170.3507597 | 0.4123500 | 0.0000000 | 170.3507597 | ||||||
cm-1 | 10617.6 | 10515.0 | 102.6 | ||||||||
eV | -4624.259 | 1.316 | -4622.943 | -4635.480 | 1.304 | -4634.176 | 11.221 | 0.013 | 11.233 | 0.000 | 4635.480 |