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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 | -94.0292866 | -94.3896439 | 0.3603573 | 0.0000000 | 94.3896439 | ||||||
cm-1 | 8046.0 | 8792.1 | -746.0 | ||||||||
eV | -2558.667 | 0.998 | -2557.669 | -2568.473 | 1.090 | -2567.383 | 9.806 | -0.092 | 9.713 | 0.000 | 2568.473 |