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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 | -94.2427731 | -94.6066085 | 0.3638354 | 0.0000000 | 94.6066085 | ||||||
cm-1 | 7640.1 | 8431.1 | -791.0 | ||||||||
eV | -2564.476 | 0.947 | -2563.529 | -2574.377 | 1.045 | -2573.331 | 9.900 | -0.098 | 9.802 | 0.000 | 2574.377 |