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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 | -2176.6143225 | -2176.8908929 | 0.2765703 | 0.0000000 | 2176.8908929 | ||||||
cm-1 | 384.1 | 317.6 | 66.5 | ||||||||
eV | -59228.688 | 0.048 | -59228.640 | -59236.214 | 0.039 | -59236.174 | 7.526 | 0.008 | 7.534 | 0.000 | 59236.214 |