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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 | -299.6214089 | -299.9163228 | 0.2949139 | 0.0000000 | 299.9163228 | ||||||
cm-1 | 386.8 | 341.0 | 45.9 | ||||||||
eV | -8153.113 | 0.048 | -8153.065 | -8161.138 | 0.042 | -8161.096 | 8.025 | 0.006 | 8.031 | 0.000 | 8161.138 |