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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 | -598.3523163 | -598.6674215 | 0.3151052 | 0.0000000 | 598.6674215 | ||||||
cm-1 | 4056.5 | 3676.1 | 380.3 | ||||||||
eV | -16281.995 | 0.503 | -16281.492 | -16290.569 | 0.456 | -16290.113 | 8.574 | 0.047 | 8.622 | 0.000 | 16290.569 |