LQM Code

pbepbe/6-31+G(d)

HF/6-31+G(d)

bvp86/6-31+G(d)

B3LYP/6-31+G(d)

B3LYP/6-311+G(d,p)

Gas phase

9005

144.047

137.993

155.593

134.587

157.160

9006

153.694

151.318

148.036

112.994

194.664

9007

144.403

135.234

151.620

158.235

146.636

9010

222.230

163.388

193.418

191.244

196.406

9011

148.428

150.866

155.694

149.997

174.956

Polarizable continuum solvation model

9005

163.362

125.473

134.334

143.735

150.993

9006

146.792

138.680

150.476

154.373

160.887

9007

194.481

178.465

158.292

127.942

136.938

9010

176.741

162.366

216.616

175.654

200.562

9011

160.760

154.836

204.908

159.083

155.956

Diference Gas Phase - Solvation Model

9005

19.315

−12.520

−21.259

9.148

−6.167

9006

−6.902

−12.638

2.440

41.379

−33.777

9007

50.078

43.231

6.672

−30.293

−9.698

9010

−45.489

−1.022

23.198

−15.590

4.156

9011

12.332

3.970

49.214

9.086

−19.000

Average

5.87

4.20

12.05

2.75

−12.90