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 | -918.7632630 | -919.1750201 | 0.4117572 | 0.0000000 | 919.1750201 | ||||||
cm-1 | 283.7 | 254.9 | 28.8 | ||||||||
eV | -25000.820 | 0.035 | -25000.785 | -25012.024 | 0.032 | -25011.993 | 11.204 | 0.004 | 11.208 | 0.000 | 25012.024 |