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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 | -958.6694396 | -958.9780771 | 0.3086375 | 0.0000000 | 958.9780771 | ||||||
cm-1 | 3734.4 | 3324.7 | 409.7 | ||||||||
eV | -26086.722 | 0.463 | -26086.259 | -26095.121 | 0.412 | -26094.708 | 8.398 | 0.051 | 8.449 | 0.000 | 26095.121 |