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 | -114.4632506 | -114.7177107 | 0.2544600 | 0.0000000 | 114.7177107 | ||||||
cm-1 | 8535.0 | 7870.7 | 664.3 | ||||||||
eV | -3114.703 | 1.058 | -3113.645 | -3121.628 | 0.976 | -3120.652 | 6.924 | 0.082 | 7.007 | 0.000 | 3121.628 |