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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 | -298.4714513 | -298.7768552 | 0.3054039 | 0.0000000 | 298.7768552 | ||||||
cm-1 | 410.0 | 367.2 | 42.9 | ||||||||
eV | -8121.821 | 0.051 | -8121.770 | -8130.132 | 0.046 | -8130.086 | 8.310 | 0.005 | 8.316 | 0.000 | 8130.132 |