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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 | -2649.8398468 | -2650.2227074 | 0.3828605 | 0.0000000 | 2650.2227074 | ||||||
cm-1 | 2670.6 | 2708.7 | -38.2 | ||||||||
eV | -72105.809 | 0.331 | -72105.478 | -72116.227 | 0.336 | -72115.892 | 10.418 | -0.005 | 10.413 | 0.000 | 72116.227 |