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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 | -114.5811104 | -114.8828413 | 0.3017309 | 0.0000000 | 114.8828413 | ||||||
cm-1 | 8985.4 | 8566.3 | 419.1 | ||||||||
eV | -3117.911 | 1.114 | -3116.797 | -3126.121 | 1.062 | -3125.059 | 8.211 | 0.052 | 8.262 | 0.000 | 3126.121 |