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Td b3lyp - PowerPoint PPT Presentation

Unit : kcal/mol

Unit : kcal/mol. 107(vertical from S 0 ). 109. 108. 106. 103. S 1. 95. 92. 92. 88. 87. 90. 87. 84. 73. T 1. 71. 69. 69. 64. 64. 45(42). S 0 : CASSCF at B3LYP geom. (B3LYP Opt energy) T 1 , S 1 : CASSCF at CIS geom Basis set: 6-31+G(d,p) CASSCF(14,12). 25(20). S 0.

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Td b3lyp - PowerPoint PPT Presentation

Unit : kcal/mol