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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 | -113.2951145 | -113.5772745 | 0.2821600 | 0.0000000 | 113.5772745 | ||||||
cm-1 | 3355.3 | 2684.5 | 670.8 | ||||||||
eV | -3082.917 | 0.416 | -3082.501 | -3090.595 | 0.333 | -3090.262 | 7.678 | 0.083 | 7.761 | 0.000 | 3090.595 |