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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 | -114.6701094 | -115.0452203 | 0.3751110 | 0.0000000 | 115.0452203 | ||||||
cm-1 | 7103.8 | 7647.3 | -543.5 | ||||||||
eV | -3120.332 | 0.881 | -3119.452 | -3130.540 | 0.948 | -3129.592 | 10.207 | -0.067 | 10.140 | 0.000 | 3130.540 |