1. 26 DFT literatura, puros e híbridos
1.1. Aug
1.1.1. BHandH (12,21%)
1.1.2. wB97X (14,49%)
1.1.3. wB97XD (16,48%)
1.2. Huz
1.2.1. wB97X (12,08%)
1.2.2. wB97XD (14,22%)
1.2.3. BHandH (14,69%)
2. %Ex(HF)
2.1. Não LC
2.1.1. Geom Exp
2.1.1.1. Aug
2.1.1.1.1. B1B95 50% (11,66%)
2.1.1.1.2. BHandH 50% (12,21%) (orig)
2.1.1.1.3. B98 50% (14,08%)
2.1.1.2. Huz
2.1.1.2.1. B98 50% 11,1%
2.1.1.2.2. B1B95 50% (13,9%)
2.1.1.2.3. BHandH 50% (14,7%)
2.1.2. Geom Otim
2.1.2.1. Aug
2.1.2.1.1. BHandH 40%//BHandH 40% (9,04%)
2.1.2.1.2. B1B95 40%//B1B95 40% (12,72%)
2.1.2.2. Huz
2.1.2.3. Correções vibracionais (null)
2.2. Novos funcionais não LC
2.2.1. Geom. Otim.
2.2.1.1. Aug
2.2.1.1.1. B972B95 60% (8,58 %)
2.2.1.1.2. PBEB95 40% (9,28%)
2.2.1.1.3. BB95 40% (7,17%) (c/excl. acopl.)
2.2.2. Geom Exp
2.2.2.1. Aug
2.2.2.1.1. B972LYP 50% (8,31%)
2.2.2.1.2. B972B98 50% (8,72%)
2.2.2.1.3. SB971 50% (7,41%) (c/ excl. acopl.)
2.2.2.2. Huz
2.2.2.2.1. (Similar)
2.3. LC Cam-B3LYP, wB97, wB97 e wB97XD
2.3.1. Geom. Exp
2.3.1.1. wB97X (0,2| 1,0| #) #=0,30 (10,27%)
2.3.1.2. wB97X (0,2| 0,8| #) #=0,30 (10,36%)
2.3.1.3. wB97XD (#|#|0,35) (8,17%)
2.3.1.4. wB97X (#|#|0,40) (9,18%)
2.3.2. Geom. Otim
2.3.2.1. wB97X(0,2|1,0|#)// wB97X(0,2|1,0|#) 10,55%
2.3.2.2. wB97XD//wB97XD (#|#|0,35) (9,42%)
2.3.2.3. wB97XD//wB97XD (#|#|0,40) (9,37%)
2.4. Novos funcionais LC
2.4.1. Geom. Exp
2.4.1.1. LC-B1B95 (0,4|1,0|0,4) (8,78%)
2.4.1.2. LC-BHandH (0,4|1,0|0,30) (10,49%)
2.4.2. Geom. Otim.
2.4.2.1. LC-B1B95 (0,4|0,7|0,35) (8,20%)
2.4.2.2. LC-BHandH (0,4|0,9;0,8|0,05) (8.98%)