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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 | -2400.3702931 | -2400.7224908 | 0.3521977 | 0.0000000 | 2400.7224908 | ||||||
cm-1 | 1144.3 | 1190.1 | -45.8 | ||||||||
eV | -65317.397 | 0.142 | -65317.256 | -65326.981 | 0.148 | -65326.834 | 9.584 | -0.006 | 9.578 | 0.000 | 65326.981 |