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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 | -948.2340284 | -948.5277429 | 0.2937145 | 0.0000000 | 948.5277429 | ||||||
cm-1 | 3874.8 | 3716.0 | 158.8 | ||||||||
eV | -25802.760 | 0.480 | -25802.280 | -25810.753 | 0.461 | -25810.292 | 7.992 | 0.020 | 8.012 | 0.000 | 25810.753 |