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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 | -467.2615211 | -467.6100763 | 0.3485552 | 0.0000000 | 467.6100763 | ||||||
cm-1 | 148.3 | 301.5 | -153.2 | ||||||||
eV | -12714.833 | 0.018 | -12714.814 | -12724.317 | 0.037 | -12724.280 | 9.485 | -0.019 | 9.466 | 0.000 | 12724.317 |