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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 | -129.5130443 | -129.8515884 | 0.3385441 | 0.0000000 | 129.8515884 | ||||||
cm-1 | 2851.8 | 3160.0 | -308.2 | ||||||||
eV | -3524.229 | 0.354 | -3523.876 | -3533.441 | 0.392 | -3533.050 | 9.212 | -0.038 | 9.174 | 0.000 | 3533.441 |