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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 | -94.1370169 | -94.4990330 | 0.3620161 | 0.0000000 | 94.4990330 | ||||||
cm-1 | 8101.4 | 8888.5 | -787.1 | ||||||||
eV | -2561.599 | 1.004 | -2560.594 | -2571.449 | 1.102 | -2570.347 | 9.851 | -0.098 | 9.753 | 0.000 | 2571.449 |