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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 | -415.5655927 | -415.8512784 | 0.2856857 | 0.0000000 | 415.8512784 | ||||||
cm-1 | 589.7 | 1554.1 | -964.4 | ||||||||
eV | -11308.115 | 0.073 | -11308.042 | -11315.889 | 0.193 | -11315.696 | 7.774 | -0.120 | 7.654 | 0.000 | 11315.889 |