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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 | -298.8131241 | -299.0923934 | 0.2792692 | 0.0000000 | 299.0923934 | ||||||
cm-1 | 407.9 | 353.6 | 54.3 | ||||||||
eV | -8131.119 | 0.051 | -8131.068 | -8138.718 | 0.044 | -8138.674 | 7.599 | 0.007 | 7.606 | 0.000 | 8138.718 |