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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 | -110.3366767 | -110.6853924 | 0.3487158 | 0.0000000 | 110.6853924 | ||||||
cm-1 | 5577.8 | 6007.8 | -430.0 | ||||||||
eV | -3002.414 | 0.692 | -3001.722 | -3011.903 | 0.745 | -3011.158 | 9.489 | -0.053 | 9.436 | 0.000 | 3011.903 |