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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 | -94.0878999 | -94.4560313 | 0.3681314 | 0.0000000 | 94.4560313 | ||||||
cm-1 | 8295.0 | 8936.9 | -642.0 | ||||||||
eV | -2560.262 | 1.028 | -2559.234 | -2570.279 | 1.108 | -2569.171 | 10.017 | -0.080 | 9.938 | 0.000 | 2570.279 |