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B12

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 Systems:
 Parameters:
  1. Excited States
  2. Optimization and I. and Raman frequences
  3. Summary of Natural Population Analysis: Natural (NBO) Charges
  4. The atomic partial charge redistribution according to the Merz-Singh-Kollman scheme of charges production
  Programs:  
  • td1_01freq_fromCobalt Frequency(Raman) (B3LYP/6-311g**, Charge=+1) calculation for the geometry obtained by the same methods (B3LYP/6-311G**, charge=+1)
  • td70pHFZp1 Single point (HF/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
  • td70pHFZp1_Athena Single point (HF/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
  • td70pHFZp1Den_Athena Single point (HF/6-311g**, Charge=+1) calculation with Density command for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
  • td70pHFZp1MK Charge (MK, RCo=2.0) (HF/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
  • td70Z0NBO2_fromGC NBO, bndidx (B3LYP/6-311g**, Charge=+0) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
  • td70Z1NBO_fromGC NBO, bndidx (B3LYP/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
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