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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 | -27.9435088 | -28.3478754 | 0.4043667 | 0.0000000 | 28.3478754 | ||||||
cm-1 | 10684.7 | 10478.4 | 206.3 | ||||||||
eV | -760.382 | 1.325 | -759.057 | -771.385 | 1.299 | -770.086 | 11.003 | 0.026 | 11.029 | 0.000 | 771.385 |