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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 | -5145.3315050 | -5145.7414300 | 0.4099250 | 0.0000000 | 5145.7414300 | ||||||
cm-1 | 216.9 | 182.5 | 34.3 | ||||||||
eV | -140011.591 | 0.027 | -140011.564 | -140022.745 | 0.023 | -140022.723 | 11.155 | 0.004 | 11.159 | 0.000 | 140022.745 |