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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 | -388.9667885 | -389.2416303 | 0.2748418 | 0.0000000 | 389.2416303 | ||||||
cm-1 | 471.8 | 380.1 | 91.8 | ||||||||
eV | -10584.325 | 0.059 | -10584.266 | -10591.803 | 0.047 | -10591.756 | 7.479 | 0.011 | 7.490 | 0.000 | 10591.803 |