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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 | -114.3416505 | -114.6733172 | 0.3316667 | 0.0000000 | 114.6733172 | ||||||
cm-1 | 9035.2 | 8780.6 | 254.6 | ||||||||
eV | -3111.395 | 1.120 | -3110.274 | -3120.420 | 1.089 | -3119.331 | 9.025 | 0.032 | 9.057 | 0.000 | 3120.420 |