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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 | -10.5698850 | -10.9586230 | 0.3887380 | 0.0000000 | 10.9586230 | ||||||
cm-1 | 572.7 | 847.5 | -274.7 | ||||||||
eV | -287.621 | 0.071 | -287.550 | -298.199 | 0.105 | -298.094 | 10.578 | -0.034 | 10.544 | 0.000 | 298.199 |