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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 | -2176.6177282 | -2176.8931406 | 0.2754123 | 0.0000000 | 2176.8931406 | ||||||
cm-1 | 392.4 | 318.7 | 73.7 | ||||||||
eV | -59228.781 | 0.049 | -59228.732 | -59236.275 | 0.040 | -59236.235 | 7.494 | 0.009 | 7.503 | 0.000 | 59236.275 |