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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CHNCH2 | 157164 | 2H-Azirine | ![]() |
|
b | CHNHCH | 157175 | 1H-Azirine | ![]() |
|
c | H2CCNH | 17619226 | Ethenimine | ![]() |
|
d | HCCNH2 | 52324046 | Ethynamine | ![]() |
|
e | H2CNCH | 88333022 | methyleneaminomethylene | ![]() |
|
f | CH3CN | 75058 | Acetonitrile | 0.0 | ![]() |
g | CH3NC | 593759 | methyl isocyanide | 99.1 | ![]() |
semi-empirical | PM3 | 110.7 g |
---|---|---|
PM6 | 103.0 e |
|
MNDOd | 0.0 f |
|
composite | G1 | 200.3 a 338.5 b 111.0 c 178.0 d 229.4 e 0.0 f 100.7 g |
G2MP2 | 196.5 a 332.2 b 109.2 c 176.9 d 225.0 e 0.0 f 96.2 g |
|
G2 | 197.5 a 334.1 b 110.0 c 177.3 d 226.6 e 0.0 f 98.5 g |
|
G3 | 201.6 a 337.4 b 108.2 c 174.4 d 228.0 e 0.0 f 101.7 g |
|
G3B3 | 200.7 a 333.6 b 109.0 c 171.0 d 229.5 e 0.0 f 102.7 g |
|
G3MP2 | 0.0 f 99.9 g |
|
G4 | 197.7 a 332.3 b 110.4 c 173.9 d 228.7 e 0.0 f 100.0 g |
|
CBS-Q | 200.9 a 335.0 b 107.9 c 175.0 d 224.8 e 0.0 f -28.9 g |
|
molecular mechanics | MM3 | 0.0 f |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 247.6 a 411.7 b 231.1 c 245.8 d 361.8 e 0.0 f 99.8 g |
322.4 a 451.2 b 145.3 c 176.6 d 293.2 e 0.0 f 84.5 g |
322.4 a 451.2 b 145.3 c 176.6 d 293.2 e 0.0 f 84.5 g |
292.3 a 429.2 b 137.2 c 168.5 d 281.2 e 0.0 f 84.0 g |
230.7 a 395.7 b 143.4 c 214.2 d 281.9 e 0.0 f 87.2 g |
229.7 a 388.5 b 135.2 c 201.1 d 280.5 e 0.0 f 88.0 g |
229.0 a 382.6 b 130.0 c 191.2 d 272.0 e 0.0 f 80.7 g |
238.0 a 399.4 b 141.6 c 205.3 d 281.1 e 0.0 f 85.3 g |
235.1 a 388.5 b 132.1 c 192.3 d 279.0 e 0.0 f 85.8 g |
227.4 a 383.1 b 130.2 c 196.3 d 273.5 e 0.0 f 83.9 g |
229.0 a 378.5 b 125.5 c 187.5 d 270.7 e 0.0 f 83.6 g |
237.3 a 388.4 b 132.9 c 189.1 d 277.9 e 0.0 f 85.1 g |
231.8 a 390.0 b 132.2 c 199.9 d 275.2 e 0.0 f 87.3 g |
230.3 a 381.7 b 126.2 c 188.3 d 272.1 e 0.0 f 84.3 g |
0.0 f -0.0 g |
227.2 a 378.9 b 125.0 c 191.4 d 272.2 e 0.0 f 85.1 g |
229.5 a 378.5 b 124.9 c 186.7 d 271.2 e 0.0 f 83.8 g |
0.0 f |
0.0 f 84.3 g |
0.0 f |
0.0 f 83.9 g |
density functional | LSDA | NC NC NC NC |
242.8 a 375.1 b 94.0 c 153.7 d 203.8 e 0.0 f 118.8 g |
NC NC NC NC |
NC NC NC NC |
164.7 a 313.0 b 86.8 c 174.2 d 184.0 e 0.0 f 106.0 g |
164.1 a 305.9 b 79.5 c 162.5 d 182.4 e 0.0 f 107.0 g |
163.2 a 300.2 b 75.1 c 150.4 d 177.7 e 0.0 f 98.8 g |
177.2 a 320.6 b 83.5 c 160.5 d 186.9 e 0.0 f 106.8 g |
174.2 a 309.1 b 74.0 c 147.2 d 183.4 e 0.0 f 107.6 g |
163.3 a 298.1 b 72.4 c 151.2 d 174.3 e 0.0 f 101.4 g |
168.8 a 296.2 b 68.1 c 139.8 d 177.4 e 0.0 f |
NC NC NC |
167.0 a 304.7 b 75.7 c 156.2 d 176.3 e 0.0 f 105.3 g |
170.1 a 300.3 b 69.4 c 142.2 d 178.1 e 0.0 f 104.9 g |
162.3 a 291.4 b 67.9 c 142.9 d 176.3 e 0.0 f 101.1 g |
169.1 a 296.0 b 68.3 c 139.6 d 178.1 e 0.0 f |
NC |
0.0 f |
0.0 f |
||
BLYP | 184.2 a 345.1 b 160.3 c 250.9 d 259.8 e 0.0 f 120.2 g |
258.4 a 389.4 b 112.2 c 185.1 d 216.7 e 0.0 f 112.0 g |
258.4 a 389.4 b 112.2 c 185.1 d 216.7 e 0.0 f 112.0 g |
228.9 a 369.4 b 105.0 c 177.3 d 202.7 e 0.0 f 106.9 g |
191.5 a 344.1 b 103.6 c 200.5 d 198.0 e 0.0 f 102.4 g |
190.7 a 337.0 b 96.6 c 189.0 d 196.7 e 0.0 f 103.3 g |
190.2 a 331.5 b 91.5 c 175.8 d 191.4 e 0.0 f 95.5 g |
203.0 a 350.1 b 100.1 c 185.5 d 200.2 e 0.0 f 102.8 g |
200.0 a 339.5 b 91.6 c 173.4 d 197.4 e 0.0 f 103.6 g |
191.6 a 331.3 b 90.1 c 177.8 d 189.0 e 0.0 f 97.6 g |
195.8 a 328.5 b 85.5 c 165.4 d 191.9 e 0.0 f |
200.6 a 338.8 b 91.3 c 170.8 d 196.6 e 0.0 f |
193.8 a 335.6 b 92.8 c 180.9 d 189.8 e 0.0 f 100.5 g |
197.9 a 333.5 b 87.3 c 168.5 d 193.1 e 0.0 f 101.8 g |
189.3 a 323.4 b 84.5 c 167.4 d 190.4 e 0.0 f |
196.5 a 328.5 b 85.5 c 165.0 d 192.4 e 0.0 f |
0.0 f 101.8 g |
0.0 f |
0.0 f |
|||
B1B95 | 185.7 a 351.6 b 176.0 c 245.9 d 294.6 e 0.0 f 119.8 g |
261.6 a 395.3 b 118.9 c 174.3 d 241.6 e 0.0 f 103.2 g |
261.6 a 395.3 b 118.9 c 174.3 d 241.6 e 0.0 f 103.2 g |
230.7 a 372.4 b 112.3 c 166.7 d 228.7 e 0.0 f 98.6 g |
180.8 a 336.5 b 110.5 c 196.0 d 222.7 e 0.0 f 96.5 g |
180.8 a 336.5 b 110.5 c 196.0 d 222.7 e 0.0 f 86.5 g |
179.5 a 324.2 b 98.6 c 173.5 d 215.5 e 0.0 f 89.9 g |
190.3 a 341.9 b 108.4 c 185.6 d 223.5 e 0.0 f 94.7 g |
187.4 a 330.8 b 99.1 c 172.6 d 220.7 e 0.0 f 95.5 g |
179.3 a 322.6 b 96.8 c 174.4 d 213.7 e 0.0 f |
182.4 a 319.6 b 93.2 c 165.4 d 214.3 e 0.0 f |
189.1 a 331.3 b 99.4 c 170.0 d 220.0 e 0.0 f |
182.6 a 329.2 b 100.0 c 180.0 d 215.6 e 0.0 f 95.9 g |
183.9 a 323.4 b 94.3 c 167.3 d 215.3 e 0.0 f 93.5 g |
178.5 a 317.6 b 92.7 c 168.7 d 214.8 e 0.0 f |
183.0 a 319.7 b 93.0 c 165.0 d 214.8 e 0.0 f 98.5 g |
0.0 f 93.5 g |
0.0 f |
0.0 f |
|||
B3LYP | 194.0 a 357.7 b 173.3 c 246.8 d 285.1 e 0.0 f 118.5 g |
270.1 a 403.4 b 118.5 c 179.2 d 235.8 e 0.0 f 109.2 g |
270.1 a 403.4 b 118.5 c 179.2 d 235.8 e 0.0 f 109.2 g |
239.2 a 380.7 b 111.1 c 171.0 d 221.9 e 0.0 f 104.3 g |
195.7 a 351.3 b 110.5 c 199.3 d 217.6 e 0.0 f 100.8 g |
194.9 a 344.1 b 103.1 c 187.5 d 216.1 e 0.0 f 101.7 g |
194.3 a 338.5 b 98.1 c 175.3 d 210.0 e 0.0 f 94.0 g |
206.8 a 357.0 b 107.4 c 185.7 d 219.0 e 0.0 f 100.5 g |
203.7 a 346.1 b 98.4 c 173.1 d 216.2 e 0.0 f 101.3 g |
195.2 a 338.2 b 96.6 c 177.2 d 208.1 e 0.0 f 96.1 g |
199.1 a 335.3 b 92.2 c 166.0 d 209.8 e 0.0 f |
204.6 a 345.6 b 98.3 c 170.5 d 215.1 e 0.0 f 100.2 g |
198.0 a 343.4 b 99.7 c 181.3 d 209.7 e 0.0 f 99.5 g |
201.0 a 339.8 b 93.7 c 168.5 d 211.1 e 0.0 f 99.5 g |
0.0 f |
193.6 a 331.3 b 91.4 c 168.4 d 209.0 e 0.0 f 96.1 g |
199.9 a 335.4 b 92.1 c 165.6 d 210.4 e 0.0 f 98.7 g |
0.0 f |
0.0 f 99.5 g |
0.0 f |
0.0 f |
|
B3LYPultrafine | 270.1 a 403.4 b 118.5 c 179.2 d 235.8 e 0.0 f |
195.7 a 351.3 b 110.5 c 199.3 d 217.6 e 0.0 f 100.8 g |
194.9 a 344.2 b 103.1 c 187.5 d 216.1 e 0.0 f |
194.3 a 338.5 b 98.1 c 175.3 d 210.0 e 0.0 f |
206.8 a 357.0 b 107.4 c 185.7 d 219.0 e 0.0 f |
195.2 a 338.2 b 96.6 c 177.2 d 208.1 e 0.0 f |
199.1 a 335.3 b 92.2 c 166.0 d 209.8 e 0.0 f |
204.6 a 345.6 b 98.3 c 170.5 d 215.0 e 0.0 f |
197.9 a 343.4 b 99.7 c 181.3 d 209.7 e 0.0 f |
201.0 a 339.8 b 93.7 c 168.5 d 211.1 e 0.0 f |
193.6 a 331.3 b 91.3 c 168.4 d 208.9 e 0.0 f |
199.9 a 335.4 b 92.1 c 165.6 d 210.4 e 0.0 f 98.7 g |
0.0 f |
0.0 f |
||||||||
B3PW91 | 188.2 a 354.7 b 173.5 c 248.5 d 290.5 e 0.0 f 125.1 g |
262.4 a 395.9 b 115.7 c 174.2 d 237.6 e 0.0 f 111.8 g |
262.4 a 395.9 b 115.7 c 174.2 d 237.6 e 0.0 f 111.8 g |
231.4 a 373.4 b 109.6 c 167.3 d 223.8 e 0.0 f 107.1 g |
184.7 a 339.9 b 107.8 c 195.1 d 218.0 e 0.0 f 103.1 g |
183.9 a 332.5 b 100.1 c 182.9 d 216.3 e 0.0 f 104.0 g |
183.1 a 327.2 b 96.0 c 172.7 d 211.0 e 0.0 f 97.3 g |
194.1 a 344.9 b 105.2 c 183.7 d 218.8 e 0.0 f 102.6 g |
191.2 a 333.6 b 95.8 c 170.7 d 215.9 e 0.0 f 103.3 g |
183.5 a 326.1 b 94.3 c 173.7 d 209.6 e 0.0 f 99.5 g |
186.8 a 323.3 b 90.5 c 164.5 d 210.5 e 0.0 f |
192.4 a 334.0 b 96.4 c 168.7 d 215.4 e 0.0 f |
186.3 a 332.1 b 97.3 c 178.9 d 210.9 e 0.0 f 102.3 g |
188.3 a 327.0 b 91.4 c 166.1 d 211.2 e 0.0 f 101.7 g |
182.2 a 320.6 b 90.4 c 167.9 d 210.4 e 0.0 f |
187.3 a 323.3 b 90.3 c 164.0 d 210.9 e 0.0 f 101.3 g |
0.0 f 101.7 g |
0.0 f |
0.0 f |
|||
mPW1PW91 | 189.3 a 356.2 b 176.7 c 247.8 d 297.0 e 0.0 f 124.5 g |
263.6 a 397.1 b 117.2 c 173.3 d 242.1 e 0.0 f 110.7 g |
263.6 a 397.1 b 117.2 c 173.3 d 242.1 e 0.0 f 110.7 g |
232.7 a 374.6 b 111.1 c 166.5 d 228.7 e 0.0 f 106.5 g |
184.3 a 340.1 b 109.5 c 195.3 d 222.7 e 0.0 f 102.7 g |
183.5 a 332.6 b 101.7 c 182.8 d 221.1 e 0.0 f 103.6 g |
182.8 a 327.3 b 97.4 c 172.4 d 215.4 e 0.0 f 96.9 g |
193.5 a 345.0 b 107.1 c 184.3 d 223.4 e 0.0 f 102.0 g |
190.5 a 333.7 b 97.5 c 171.1 d 220.5 e 0.0 f 102.8 g |
182.9 a 326.2 b 95.9 c 174.0 d 214.5 e 0.0 f 99.3 g |
186.1 a 323.2 b 92.0 c 164.9 d 214.8 e 0.0 f |
192.2 a 334.2 b 98.0 c 168.9 d 220.0 e 0.0 f |
185.8 a 332.3 b 98.9 c 179.3 d 215.6 e 0.0 f 102.0 g |
187.6 a 326.9 b 92.9 c 166.5 d 215.6 e 0.0 f 101.2 g |
181.8 a 321.0 b 92.0 c 168.5 d 215.0 e 0.0 f |
186.6 a 323.1 b 91.6 c 164.1 d 215.1 e 0.0 f |
0.0 f 98.3 g |
0.0 f |
0.0 f |
|||
M06-2X | 193.9 a 356.7 b 189.5 c 241.1 d 314.0 e 0.0 f |
268.3 a 397.1 b 127.1 c 170.6 d 255.2 e 0.0 f |
268.3 a 397.1 b 127.1 c 170.6 d 255.2 e 0.0 f 99.4 g |
239.6 a 376.3 b 120.7 c 162.3 d 243.3 e 0.0 f |
187.1 a 339.4 b 119.7 c 194.3 d 236.6 e 0.0 f 95.3 g |
186.2 a 332.7 b 112.5 c 182.9 d 235.1 e 0.0 f |
185.7 a 327.8 b 108.2 c 172.7 d 228.5 e 0.0 f |
196.7 a 345.1 b 117.5 c 184.7 d 238.0 e 0.0 f |
193.8 a 334.6 b 108.5 c 172.1 d 235.2 e 0.0 f |
185.6 a 326.6 b 105.8 c 172.4 d 227.6 e 0.0 f 91.8 g |
0.0 f |
195.2 a 334.1 b 109.0 c 169.1 d 234.4 e 0.0 f |
188.7 a 332.5 b 108.8 c 178.9 d 229.1 e 0.0 f |
190.6 a 327.7 b 102.7 c 166.5 d 230.0 e 0.0 f 93.5 g |
184.4 a 321.3 b 101.0 c 167.5 d 226.9 e 0.0 f |
190.1 a 324.7 b 101.7 c 164.8 d 229.6 e 0.0 f 93.0 g |
0.0 f |
0.0 f |
||||
PBEPBE | 174.5 a 339.9 b 159.2 c 251.2 d 266.0 e 0.0 f 130.2 g |
247.3 a 379.8 b 108.5 c 179.0 d 218.1 e 0.0 f 116.6 g |
247.3 a 379.8 b 108.5 c 179.0 d 218.1 e 0.0 f 116.6 g |
218.1 a 360.2 b 102.4 c 172.3 d 205.0 e 0.0 f 112.5 g |
175.5 a 328.4 b 99.6 c 194.8 d 198.2 e 0.0 f 107.1 g |
174.7 a 320.9 b 92.0 c 182.6 d 196.6 e 0.0 f 107.9 g |
174.2 a 315.7 b 87.7 c 171.0 d 191.8 e 0.0 f 100.7 g |
185.3 a 333.4 b 96.5 c 182.1 d 199.4 e 0.0 f 106.6 g |
182.3 a 322.2 b 87.3 c 169.1 d 196.3 e 0.0 f 107.3 g |
174.4 a 314.1 b 86.2 c 172.8 d 190.1 e 0.0 f 103.3 g |
177.8 a 310.6 b 81.6 c 161.2 d 191.2 e 0.0 f |
183.6 a 322.3 b 87.4 c 166.5 d 195.9 e 0.0 f |
177.2 a 319.7 b 88.6 c 176.7 d 190.6 e 0.0 f 105.8 g |
179.6 a 315.0 b 82.9 c 163.6 d 192.0 e 0.0 f 105.5 g |
172.8 a 307.6 b 81.4 c 164.5 d 190.9 e 0.0 f |
178.3 a 310.3 b 81.2 c 160.4 d 191.4 e 0.0 f 104.5 g |
0.0 f 105.5 g |
0.0 f |
0.0 f |
|||
PBEPBEultrafine | 247.3 a 379.7 b 108.5 c 178.9 d 218.0 e 0.0 f |
175.5 a 328.3 b 99.5 c 194.8 d 198.1 e 0.0 f |
174.6 a 320.8 b 92.0 c 182.6 d 196.5 e 0.0 f |
174.1 a 315.7 b 87.6 c 171.0 d 191.8 e 0.0 f |
185.3 a 333.4 b 96.4 c 182.1 d 199.3 e 0.0 f |
174.4 a 314.1 b 86.2 c 172.8 d 190.1 e 0.0 f |
177.8 a 310.6 b 81.6 c 161.2 d 191.2 e 0.0 f |
183.6 a 322.3 b 87.3 c 166.5 d 195.9 e 0.0 f |
177.2 a 319.7 b 88.6 c 176.7 d 190.6 e 0.0 f |
179.6 a 314.9 b 82.8 c 163.6 d 192.0 e 0.0 f |
172.8 a 307.6 b 81.4 c 164.5 d 190.9 e 0.0 f |
178.3 a 310.3 b 81.2 c 160.4 d 191.4 e 0.0 f |
0.0 f |
0.0 f |
||||||||
PBE1PBE | 187.3 a 354.8 b 176.3 c 247.8 d 297.6 e 0.0 f |
261.7 a 395.3 b 116.9 c 173.3 d 241.7 e 0.0 f |
261.7 a 395.3 b 116.9 c 173.3 d 241.7 e 0.0 f |
231.2 a 373.2 b 110.7 c 166.3 d 228.9 e 0.0 f |
181.8 a 337.5 b 108.9 c 194.8 d 222.5 e 0.0 f 103.9 g |
181.8 a 337.4 b 108.9 c 194.8 d 222.5 e 0.0 f |
180.2 a 324.6 b 96.6 c 171.8 d 215.1 e 0.0 f |
190.8 a 342.3 b 106.4 c 183.9 d 223.0 e 0.0 f |
187.8 a 330.8 b 96.8 c 170.5 d 220.0 e 0.0 f |
180.0 a 323.2 b 95.2 c 173.6 d 214.2 e 0.0 f |
183.0 a 319.8 b 91.0 c 163.7 d 214.0 e 0.0 f |
189.4 a 331.1 b 97.1 c 167.9 d 219.4 e 0.0 f |
183.3 a 329.7 b 98.0 c 178.4 d 215.3 e 0.0 f |
184.6 a 323.6 b 91.9 c 165.4 d 214.9 e 0.0 f |
179.1 a 318.0 b 91.0 c 167.5 d 214.5 e 0.0 f |
183.6 a 319.6 b 90.5 c 162.9 d 214.3 e 0.0 f |
0.0 f |
0.0 f |
||||
HSEh1PBE | 188.1 a 355.4 b 176.0 c 247.9 d 296.7 e 0.0 f |
263.4 a 397.4 b 116.3 c 173.0 d 240.7 e 0.0 f 112.1 g |
263.4 a 397.4 b 116.3 c 173.0 d 240.7 e 0.0 f |
232.2 a 374.3 b 110.1 c 166.2 d 227.6 e 0.0 f |
182.9 a 338.6 b 108.6 c 194.8 d 221.7 e 0.0 f 104.1 g |
182.0 a 331.0 b 100.7 c 182.3 d 220.0 e 0.0 f |
181.3 a 325.7 b 96.3 c 171.6 d 214.2 e 0.0 f 97.9 g |
192.3 a 343.6 b 106.0 c 183.6 d 222.2 e 0.0 f |
189.3 a 332.2 b 96.5 c 170.3 d 219.2 e 0.0 f |
181.4 a 324.6 b 94.8 c 173.4 d 212.9 e 0.0 f |
184.5 a 321.1 b 90.6 c 163.4 d 213.1 e 0.0 f |
190.9 a 332.5 b 96.7 c 167.5 d 218.5 e 0.0 f |
184.6 a 330.8 b 97.8 c 178.3 d 214.4 e 0.0 f |
186.2 a 325.2 b 91.7 c 165.2 d 214.0 e 0.0 f 102.1 g |
180.3 a 319.0 b 90.6 c 167.0 d 213.5 e 0.0 f |
185.2 a 321.2 b 90.3 c 162.7 d 213.4 e 0.0 f |
0.0 f |
0.0 f |
||||
TPSSh | 183.6 a 352.8 b 175.8 c 261.4 d 284.0 e 0.0 f |
254.0 a 387.7 b 118.2 c 186.6 d 232.2 e 0.0 f |
254.0 a 387.7 b 118.2 c 186.6 d 232.2 e 0.0 f |
224.0 a 367.8 b 112.2 c 179.6 d 217.4 e 0.0 f |
178.3 a 336.4 b 110.9 c 205.4 d 212.0 e 0.0 f 98.4 g |
177.4 a 329.4 b 103.7 c 194.0 d 210.5 e 0.0 f |
176.6 a 324.0 b 99.2 c 183.3 d 205.1 e 0.0 f 93.1 g |
187.0 a 340.6 b 108.0 c 194.1 d 212.9 e 0.0 f |
184.1 a 330.1 b 99.5 c 182.0 d 210.4 e 0.0 f |
177.5 a 324.0 b 98.9 c 185.7 d 205.1 e 0.0 f 95.9 g |
180.3 a 320.7 b 94.5 c 175.8 d 205.5 e 0.0 f |
185.9 a 330.5 b 99.4 c 179.1 d 210.1 e 0.0 f |
179.7 a 329.2 b 101.5 c 190.7 d 205.8 e 0.0 f |
181.9 a 324.4 b 95.3 c 177.3 d 206.0 e 0.0 f 97.4 g |
0.0 f |
175.8 a 318.1 b 94.7 c 179.8 d 205.5 e 0.0 f |
181.0 a 320.8 b 94.0 c 174.8 d 205.7 e 0.0 f |
0.0 f |
0.0 f |
0.0 f |
||
wB97X-D | 193.1 a 359.6 b 185.1 c 250.5 d 306.1 e 0.0 f |
268.6 a 402.1 b 123.1 c 173.0 d 253.2 e 0.0 f |
268.6 a 402.1 b 123.1 c 173.0 d 253.2 e 0.0 f 107.5 g |
236.7 a 378.2 b 117.6 c 167.6 d 239.4 e 0.0 f |
189.7 a 345.3 b 115.5 c 197.5 d 233.5 e 0.0 f 98.7 g |
188.8 a 338.2 b 108.0 c 185.6 d 232.0 e 0.0 f |
188.4 a 333.1 b 103.8 c 175.5 d 226.6 e 0.0 f 92.6 g |
199.1 a 350.5 b 113.2 c 186.2 d 233.9 e 0.0 f |
196.3 a 339.7 b 104.1 c 173.7 d 231.3 e 0.0 f 98.7 g |
188.3 a 331.7 b 101.9 c 176.2 d 224.2 e 0.0 f |
191.9 a 329.9 b 98.7 c 168.2 d 225.7 e 0.0 f |
197.7 a 340.5 b 105.1 c 172.3 d 231.3 e 0.0 f 98.5 g |
191.2 a 338.1 b 105.3 c 182.0 d 226.2 e 0.0 f 91.4 g |
193.3 a 333.6 b 100.0 c 170.3 d 226.5 e 0.0 f 97.3 g |
0.0 f |
187.3 a 327.0 b 97.9 c 171.2 d 225.3 e 0.0 f |
192.5 a 330.2 b 99.0 c 168.3 d 226.4 e 0.0 f 97.0 g |
0.0 f |
0.0 f |
|||
B97D3 | 185.7 a 350.5 b 163.6 c 255.9 d 269.7 e 0.0 f |
257.9 a 389.0 b 110.6 c 181.9 d 219.9 e 0.0 f 109.0 g |
257.9 a 389.0 b 110.6 c 181.9 d 219.9 e 0.0 f |
227.6 a 369.0 b 104.6 c 175.3 d 205.9 e 0.0 f |
184.8 a 338.6 b 102.3 c 197.9 d 200.6 e 0.0 f 100.8 g |
183.9 a 331.2 b 94.9 c 186.1 d 199.1 e 0.0 f |
183.4 a 325.9 b 90.4 c 174.7 d 194.2 e 0.0 f 94.9 g |
194.2 a 343.4 b 99.3 c 186.0 d 201.4 e 0.0 f |
191.2 a 332.5 b 90.6 c 173.5 d 198.8 e 0.0 f 100.9 g |
184.4 a 325.4 b 89.5 c 176.7 d 192.9 e 0.0 f |
187.6 a 322.2 b 85.1 c 166.1 d 193.9 e 0.0 f 98.6 g |
193.3 a 333.2 b 90.4 c 170.6 d 198.5 e 0.0 f 100.7 g |
186.5 a 330.6 b 92.1 c 181.3 d 193.6 e 0.0 f |
189.4 a 326.7 b 86.4 c 168.5 d 194.7 e 0.0 f 99.3 g |
0.0 f |
182.6 a 319.2 b 85.2 c 169.6 d 193.8 e 0.0 f |
188.4 a 322.6 b 84.9 c 165.7 d 194.4 e 0.0 f 98.7 g |
0.0 f |
0.0 f |
|||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 281.6 a 467.9 b 288.0 c 300.6 d 429.3 e 0.0 f 167.7 g |
309.5 a 453.9 b 176.3 c 217.7 d 311.0 e 0.0 f 131.1 g |
309.5 a 453.9 b 176.3 c 217.7 d 311.0 e 0.0 f 131.1 g |
278.5 a 432.4 b 170.8 c 210.4 d 305.4 e 0.0 f 134.5 g |
209.7 a 373.4 b 152.7 c 218.9 d 279.2 e 0.0 f 120.0 g |
208.2 a 367.8 b 146.6 c 210.3 d 277.3 e 0.0 f 119.6 g |
203.9 a 359.5 b 138.8 c 198.1 d 267.0 e 0.0 f 110.9 g |
214.5 a 376.8 b 148.6 c 207.8 d 275.3 e 0.0 f 117.4 g |
210.4 a 364.3 b 139.2 c 195.5 d 272.2 e 0.0 f 116.7 g |
205.9 a 354.4 b 133.9 c 191.8 d 263.7 e 0.0 f 115.4 g |
202.6 a 344.8 b 125.7 c 180.1 d 255.8 e 0.0 f |
210.3 a 363.8 b 138.9 c 194.9 d 271.6 e 0.0 f 117.4 g |
212.4 a 370.1 b 142.1 c 205.1 d 269.9 e 0.0 f 117.3 g |
205.3 a 350.0 b 127.5 c 182.9 d 260.0 e 0.0 f 114.5 g |
0.0 f |
206.7 a 352.7 b 130.4 c 190.9 d 263.2 e 0.0 f 113.0 g |
203.4 a 343.7 b 124.5 c 179.4 d 258.1 e 0.0 f 113.9 g |
0.0 f 114.5 g |
0.0 f |
0.0 f |
|
MP2=FULL | 281.5 a 467.9 b 288.0 c 300.6 d 429.3 e 0.0 f 167.8 g |
309.3 a 453.7 b 176.2 c 217.3 d 310.5 e 0.0 f 130.7 g |
309.3 a 453.7 b 176.2 c 217.3 d 310.5 e 0.0 f 130.7 g |
278.5 a 432.3 b 170.7 c 210.2 d 305.0 e 0.0 f 134.2 g |
210.5 a 374.1 b 152.4 c 218.2 d 278.6 e 0.0 f 120.4 g |
209.0 a 368.6 b 146.3 c 209.6 d 276.8 e 0.0 f 120.0 g |
204.6 a 360.1 b 138.5 c 197.4 d 266.0 e 0.0 f 110.8 g |
214.7 a 377.0 b 148.1 c 207.0 d 275.1 e 0.0 f 118.1 g |
210.5 a 364.4 b 138.8 c 194.7 d 272.0 e 0.0 f 117.3 g |
209.9 a 359.8 b 135.4 c 194.1 d 265.4 e 0.0 f 117.3 g |
203.3 a 345.4 b 124.9 c 178.7 d 255.2 e 0.0 f |
210.3 a 363.7 b 138.6 c 194.0 d 271.0 e 0.0 f |
212.6 a 370.4 b 141.8 c 204.8 d 269.4 e 0.0 f 117.4 g |
205.6 a 350.8 b 126.0 c 181.0 d 259.2 e 0.0 f 117.8 g |
0.0 f |
206.8 a 353.0 b 130.1 c 190.7 d 262.7 e 0.0 f |
202.7 a 344.8 b 122.7 c 178.8 d 255.0 e 0.0 f 113.2 g |
0.0 f |
NC |
0.0 f |
0.0 f |
|
MP3 | 200.2 a 355.4 b 135.0 c 206.6 d 265.9 e 0.0 f |
179.3 a 327.0 b 105.8 c 171.0 d 237.4 e 0.0 f |
198.2 a 335.9 b 112.8 c 173.8 d 247.1 e 0.0 f |
203.0 a 348.8 b 124.0 c 185.5 d 260.0 e 0.0 f |
203.3 a 354.3 b 125.3 c 195.4 d 256.2 e 0.0 f |
200.6 a 339.9 b 113.2 c 174.7 d 250.3 e 0.0 f |
0.0 f |
0.0 f |
||||||||||||||
MP3=FULL | 287.9 a 418.2 b 148.9 c 192.6 d 284.4 e 0.0 f |
287.9 a 418.2 b 148.9 c 192.6 d 284.4 e 0.0 f |
255.0 a 391.8 b 138.0 c 181.1 d 273.0 e 0.0 f |
201.1 a 356.3 b 134.8 c 206.0 d 265.6 e 0.0 f 106.4 g |
199.5 a 351.7 b 129.5 c 198.7 d 263.8 e 0.0 f |
197.0 a 344.7 b 122.7 c 187.4 d 253.6 e 0.0 f 96.6 g |
207.1 a 360.8 b 131.6 c 196.2 d 262.6 e 0.0 f |
202.9 a 349.8 b 123.4 c 185.6 d 259.7 e 0.0 f |
204.4 a 348.9 b 120.7 c 186.0 d 255.6 e 0.0 f |
199.1 a 336.7 b 112.2 c 172.5 d 247.0 e 0.0 f |
203.0 a 348.8 b 123.9 c 184.7 d 259.6 e 0.0 f |
203.6 a 354.6 b 125.1 c 195.1 d 255.8 e 0.0 f |
201.0 a 341.2 b 112.0 c 173.0 d 250.2 e 0.0 f |
200.4 a 341.3 b 114.7 c 182.9 d 250.2 e 0.0 f |
336.7 b 109.5 c 172.1 d 246.6 e 0.0 f |
0.0 f |
||||||
MP4 | 294.4 a 429.3 b 154.6 c 210.1 d 284.2 e 0.0 f 109.4 g |
208.2 a 368.9 b 143.0 c 220.0 d 264.1 e 0.0 f 108.0 g |
208.8 a 361.6 b 132.7 c 199.3 d 258.9 e 0.0 f |
202.1 a 344.1 b 120.7 c 184.8 d 245.1 e 0.0 f |
208.3 a 360.0 b 132.2 c 198.0 d 258.5 e 0.0 f |
210.6 a 366.9 b 134.3 c 208.5 d 255.3 e 0.0 f |
204.9 a 348.9 b 121.8 c 186.6 d 249.0 e 0.0 f |
204.3 a 349.0 b 122.3 c 195.3 d 248.5 e 0.0 f |
202.8 a 342.5 b 119.0 c 183.2 d 247.5 e 0.0 f |
0.0 f |
0.0 f |
|||||||||||
MP4=FULL | 294.2 a 429.1 b 154.5 c 209.8 d 283.7 e 0.0 f |
209.0 a 369.7 b 142.8 c 219.4 d 263.6 e 0.0 f |
209.1 a 361.8 b 132.4 c 198.5 d 258.8 e 0.0 f |
203.1 a 345.0 b 120.0 c 183.4 d 244.8 e 0.0 f |
210.9 a 367.3 b 134.0 c 208.2 d 254.9 e 0.0 f |
205.5 a 350.1 b 120.4 c 184.7 d 248.7 e 0.0 f |
204.6 a 349.7 b 123.1 c 194.7 d 248.8 e 0.0 f |
202.3 a 344.1 b 117.3 c 182.8 d 244.3 e 0.0 f |
0.0 f |
0.0 f |
||||||||||||
B2PLYP | 226.5 a 397.8 b 214.1 c 265.3 d 329.9 e 0.0 f |
287.2 a 423.6 b 139.4 c 192.5 d 260.1 e 0.0 f |
287.2 a 423.6 b 139.4 c 192.5 d 260.1 e 0.0 f |
256.5 a 401.9 b 132.8 c 183.9 d 248.9 e 0.0 f |
204.1 a 363.3 b 127.8 c 207.9 d 239.6 e 0.0 f 107.6 g |
203.0 a 356.6 b 120.7 c 196.9 d 238.0 e 0.0 f |
200.9 a 349.8 b 114.5 c 184.7 d 230.3 e 0.0 f |
212.3 a 367.6 b 124.2 c 195.7 d 238.8 e 0.0 f |
209.0 a 356.1 b 115.0 c 183.0 d 235.8 e 0.0 f |
202.4 a 348.3 b 112.5 c 184.7 d 228.6 e 0.0 f 103.0 g |
203.3 a 342.4 b 106.4 c 173.2 d 226.4 e 0.0 f |
209.5 a 355.5 b 114.8 c 180.6 d 234.9 e 0.0 f |
206.4 a 357.0 b 117.0 c 191.8 d 231.4 e 0.0 f |
205.5 a 347.3 b 107.9 c 175.8 d 228.6 e 0.0 f 104.6 g |
201.1 a 342.5 b 107.3 c 178.2 d 228.2 e 0.0 f |
204.0 a 342.2 b 105.8 c 172.6 d 227.5 e 0.0 f 103.8 g |
0.0 f |
0.0 f |
||||
B2PLYP=FULL | 226.5 a 397.8 b 214.1 c 265.4 d 329.9 e 0.0 f |
287.1 a 423.6 b 139.4 c 192.4 d 259.9 e 0.0 f |
287.1 a 423.6 b 139.4 c 192.4 d 259.9 e 0.0 f |
256.5 a 401.9 b 132.8 c 183.8 d 248.8 e 0.0 f |
204.3 a 363.6 b 127.7 c 207.7 d 239.5 e 0.0 f |
203.3 a 356.8 b 120.6 c 196.8 d 237.9 e 0.0 f |
201.1 a 350.0 b 114.5 c 184.6 d 230.1 e 0.0 f |
212.4 a 367.7 b 124.1 c 195.5 d 238.8 e 0.0 f |
209.0 a 356.2 b 114.9 c 182.7 d 235.8 e 0.0 f |
203.6 a 349.9 b 113.0 c 185.4 d 229.3 e 0.0 f |
203.5 a 342.6 b 106.1 c 172.7 d 226.3 e 0.0 f |
209.5 a 355.5 b 114.7 c 180.4 d 234.8 e 0.0 f |
206.5 a 357.1 b 116.9 c 191.7 d 231.3 e 0.0 f |
205.7 a 347.6 b 107.6 c 175.3 d 228.5 e 0.0 f |
201.2 a 342.6 b 107.2 c 178.1 d 228.1 e 0.0 f |
203.9 a 342.6 b 105.4 c 172.5 d 226.7 e 0.0 f |
0.0 f |
|||||
Configuration interaction | CID | 300.5 a 433.5 b 154.3 c 195.4 d 295.1 e 0.0 f 111.3 g |
300.5 a 433.5 b 154.3 c 195.4 d 295.1 e 0.0 f 111.3 g |
268.6 a 409.0 b 145.5 c 184.5 d 284.7 e 0.0 f 110.9 g |
209.2 a 369.3 b 141.1 c 211.4 d 274.5 e 0.0 f 101.4 g |
216.1 a 374.5 b 138.6 c 202.1 d 272.0 e 0.0 f 98.3 g |
206.4 a 350.3 b 120.3 c 180.5 d 258.8 e 0.0 f |
211.8 a 367.9 b 131.4 c 200.6 d 265.2 e 0.0 f |
208.8 a 354.4 b 120.6 c 181.2 d 261.5 e 0.0 f |
0.0 f |
0.0 f |
|||||||||||
CISD | 300.3 a 432.7 b 152.1 c 195.1 d 288.2 e 0.0 f 108.6 g |
300.3 a 432.7 b 152.1 c 195.1 d 288.2 e 0.0 f 108.6 g |
269.0 a 409.4 b 143.7 c 185.0 d 277.8 e 0.0 f 108.6 g |
210.0 a 370.4 b 140.5 c 212.1 d 271.4 e 0.0 f 101.2 g |
216.8 a 375.7 b 138.3 c 203.1 d 269.5 e 0.0 f 98.4 g |
206.8 a 351.1 b 120.1 c 181.2 d 257.0 e 0.0 f |
212.5 a 368.8 b 131.0 c 201.3 d 262.7 e 0.0 f |
209.2 a 355.2 b 120.5 c 182.0 d 259.8 e 0.0 f |
0.0 f |
|||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
295.2 a 423.8 b 152.7 c 200.0 d 276.8 e 0.0 f 112.8 g |
295.2 a 423.8 b 152.7 c 200.0 d 276.8 e 0.0 f 112.7 g |
264.9 a 402.3 b 144.4 c 190.3 d 266.5 e 0.0 f 113.6 g |
207.7 a 364.2 b 139.6 c 212.8 d 259.4 e 0.0 f 104.9 g |
206.1 a 359.6 b 134.7 c 205.2 d 258.3 e 0.0 f 104.6 g |
203.3 a 352.9 b 128.5 c 194.3 d 249.8 e 0.0 f 96.1 g |
213.5 a 369.3 b 137.4 c 204.3 d 256.9 e 0.0 f 101.1 g |
209.7 a 358.8 b 129.8 c 193.7 d 255.0 e 0.0 f 100.5 g |
205.6 a 350.8 b 124.2 c 190.0 d 248.1 e 0.0 f 100.2 g |
203.7 a 344.0 b 119.1 c 181.2 d 243.7 e 0.0 f |
210.0 a 357.9 b 130.2 c 192.2 d 255.7 e 0.0 f |
210.2 a 363.2 b 131.2 c 202.8 d 250.9 e 0.0 f 101.3 g |
206.4 a 348.5 b 119.7 c 182.4 d 246.9 e 0.0 f 100.3 g |
205.4 a 348.6 b 121.6 c 190.6 d 246.3 e 0.0 f |
204.7 a 343.2 b 117.5 c 179.7 d 245.9 e 0.0 f 99.8 g |
NC |
0.0 f |
0.0 f |
||
QCISD(T) | 203.1 a 359.7 b 137.6 c 214.2 d 250.9 e 0.0 f 106.3 g |
NC |
208.2 a 364.0 b 135.3 c 205.1 d 248.6 e 0.0 f |
NC |
198.5 a 337.2 b 115.8 c 180.0 d 234.2 e 0.0 f |
204.2 a 351.4 b 126.9 c 192.1 d 246.6 e 0.0 f |
206.0 a 358.2 b 129.0 c 203.0 d 243.1 e 0.0 f |
201.1 a 341.6 b 116.6 c 181.5 d 237.8 e 0.0 f |
200.9 a 342.5 b 118.7 c 189.9 d 237.7 e 0.0 f |
199.3 a 335.9 b 114.1 c 178.3 d 236.4 e 0.0 f |
0.0 f |
0.0 f |
||||||||||
QCISD(T)=FULL | 204.0 a 360.6 b 137.4 c 213.7 d 250.6 e 0.0 f |
199.2 a 348.4 b 125.5 c 193.9 d 240.5 e 0.0 f |
199.3 a 338.1 b 115.0 c 178.6 d 234.0 e 0.0 f |
206.2 a 358.6 b 128.7 c 202.6 d 242.6 e 0.0 f |
201.6 a 343.0 b 179.8 d 237.9 e 0.0 f |
0.0 f |
201.1 a 342.9 b 118.5 c 189.8 d 237.4 e 0.0 f |
198.8 a 337.6 b 112.5 c 178.1 d 0.0 f |
0.0 f |
0.0 f |
0.0 f |
|||||||||||
Coupled Cluster | CCD | NC |
295.8 a 426.2 b 157.6 c 201.0 d 295.5 e 0.0 f 118.9 g |
295.8 a 426.2 b 157.6 c 201.0 d 295.5 e 0.0 f 118.9 g |
264.3 a 402.2 b 148.5 c 190.1 d 285.9 e 0.0 f 119.0 g |
206.1 a 362.2 b 141.9 c 211.6 d 272.3 e 0.0 f 106.3 g |
204.5 a 357.7 b 137.0 c 204.5 d 270.7 e 0.0 f 105.6 g |
202.0 a 351.2 b 130.4 c 193.7 d 261.3 e 0.0 f 97.0 g |
212.2 a 367.1 b 139.3 c 202.6 d 268.7 e 0.0 f 102.2 g |
208.3 a 357.0 b 131.6 c 192.5 d 266.3 e 0.0 f 101.1 g |
204.6 a 349.3 b 125.9 c 188.7 d 259.0 e 0.0 f 100.7 g |
202.9 a 342.7 b 120.5 c 180.0 d 253.9 e 0.0 f |
208.8 a 356.3 b 131.8 c 191.4 d 266.9 e 0.0 f |
208.9 a 361.6 b 133.2 c 201.6 d 262.5 e 0.0 f 102.2 g |
205.4 a 346.9 b 121.0 c 180.9 d 257.1 e 0.0 f 100.2 g |
205.1 a 348.0 b 123.2 c 189.5 d 257.3 e 0.0 f |
a b c e |
NC |
0.0 f |
|||
CCSD | 206.7 a 363.0 b 140.0 c 212.0 d 261.6 e 0.0 f 105.8 g |
205.2 a 358.4 b 135.1 c 204.6 d 260.5 e 0.0 f |
202.6 a 351.9 b 128.9 c 193.7 d 251.8 e 0.0 f |
212.7 a 368.2 b 137.9 c 203.6 d 259.0 e 0.0 f |
208.9 a 357.8 b 130.2 c 193.1 d 257.0 e 0.0 f |
204.8 a 349.8 b 124.5 c 189.3 d 250.0 e 0.0 f 100.8 g |
203.1 a 343.2 b 119.4 c 180.6 d 245.5 e 0.0 f |
209.3 a 356.9 b 130.6 c 191.7 d 257.7 e 0.0 f |
209.4 a 362.2 b 131.6 c 202.1 d 252.9 e 0.0 f |
205.7 a 347.6 b 120.0 c 181.7 d 248.8 e 0.0 f 100.5 g |
205.0 a 348.0 b 122.0 c 190.0 d 248.2 e 0.0 f |
342.4 b 117.8 c 0.0 f 100.1 g |
0.0 f |
|||||||||
CCSD=FULL | 207.6 a 363.8 b 139.8 c 211.4 d 261.3 e 0.0 f 106.3 g |
209.5 a 356.0 b 126.6 c 192.3 d 252.8 e 0.0 f 103.2 g |
344.1 b 118.7 c 179.2 d 245.5 e 0.0 f |
209.4 a 357.0 b 130.4 c 190.8 d 257.5 e 0.0 f |
209.6 a 362.6 b 131.4 c 201.8 d 252.5 e 0.0 f |
206.1 a 348.8 b 118.6 c 179.9 d 248.8 e 0.0 f 104.5 g |
0.0 f |
205.2 a 348.4 b 121.8 c 189.9 d 247.9 e 0.0 f |
a c d e g |
0.0 f |
||||||||||||
CCSD(T) | 202.6 a 359.2 b 137.8 c 213.9 d 252.0 e 0.0 f 106.5 g |
201.2 a 354.2 b 132.5 c 205.8 d 250.9 e 0.0 f |
198.1 a 347.2 b 125.8 c 194.4 d 242.2 e 0.0 f 160.1 g |
207.9 a 363.6 b 135.5 c 204.8 d 249.7 e 0.0 f |
204.0 a 352.4 b 127.3 c 193.3 d 247.5 e 0.0 f 102.6 g |
200.5 a 344.5 b 121.8 c 189.3 d 240.3 e 0.0 f |
198.2 a 336.9 b 115.9 c 179.7 d 235.2 e 0.0 f |
203.9 a 351.0 b 127.1 c 191.9 d 247.7 e 0.0 f |
205.6 a 357.8 b 129.1 c 202.7 d 244.1 e 0.0 f |
200.8 a 116.8 c 181.2 d 238.8 e 0.0 f |
0.0 f |
200.7 a 342.4 b 118.8 c 189.7 d 238.6 e 0.0 f |
199.1 a 335.7 b 114.2 c 178.0 d 237.3 e 0.0 f |
0.0 f |
||||||||
CCSD(T)=FULL | 203.5 a 360.1 b 137.6 c 213.3 d 251.7 e 0.0 f |
199.1 a 337.8 b 115.2 c 178.3 d 0.0 f |
204.0 a 351.0 b 126.8 c 191.0 d 247.4 e 0.0 f |
206.0 a 358.3 b 129.1 c 202.6 d 243.8 e 0.0 f |
201.3 a 342.6 b 115.5 c 179.5 d 238.9 e 0.0 f |
0.0 f |
200.9 a 342.7 b 118.7 c 189.6 d 238.3 e 0.0 f |
198.6 a 337.3 b 112.7 c 177.9 d 234.9 e 0.0 f |
0.0 f |
0.0 f |
||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 279.6 a 422.0 b 149.6 c 191.9 d 266.8 e 0.0 f 65.9 g |
222.8 a 391.4 b 151.1 c 237.3 d 269.3 e 0.0 f 74.5 g |
279.5 a 413.1 b 140.5 c 162.6 d 270.9 e 0.0 f 68.7 g |
231.1 a 390.0 b 144.8 c 207.9 d 276.9 e 0.0 f 79.7 g |
290.8 a 420.4 b 135.5 c 157.1 d 269.6 e 0.0 f 72.8 g |
290.7 a 420.2 b 135.5 c 156.5 d 269.9 e 0.0 f 72.9 g |
230.5 a 380.8 b 125.6 c 187.4 d 271.9 e 0.0 f 84.1 g |
||
density functional | LSDA | 169.6 a 298.8 b 68.7 c 141.3 d 177.8 e 0.0 f |
||||||||
BLYP | 197.2 a 331.8 b 86.4 c 167.3 d 192.6 e 0.0 f |
|||||||||
B1B95 | 0.0 f 80.6 g |
0.0 f 88.4 g |
183.7 a 322.1 b 93.5 c 166.2 d 214.9 e 0.0 f |
|||||||
B3LYP | 226.4 a 365.5 b 117.7 c 183.7 d 208.1 e 0.0 f 79.5 g |
187.6 a 342.1 b 114.7 c 212.5 d 206.8 e 0.0 f 82.5 g |
227.2 a 362.5 b 110.7 c 162.2 d 210.1 e 0.0 f 81.5 g |
195.5 a 343.3 b 109.4 c 190.5 d 211.9 e 0.0 f 87.8 g |
237.1 a 368.8 b 106.2 c 157.0 d 205.0 e 0.0 f 89.5 g |
236.5 a 368.7 b 106.1 c 157.1 d 205.0 e 0.0 f 89.6 g |
200.6 a 338.3 b 92.8 c 167.4 d 210.6 e 0.0 f 98.6 g |
|||
B3LYPultrafine | 200.6 a 338.3 b 92.8 c 167.4 d 210.6 e 0.0 f |
|||||||||
B3PW91 | 187.9 a 325.7 b 90.8 c 165.3 d 210.8 e 0.0 f |
|||||||||
mPW1PW91 | 187.3 a 325.7 b 92.3 c 165.6 d 215.2 e 0.0 f |
|||||||||
M06-2X | 189.9 a 325.9 b 102.6 c 165.5 d 229.0 e 0.0 f |
|||||||||
PBEPBE | 179.2 a 313.5 b 82.1 c 162.7 d 191.5 e 0.0 f 104.8 g |
|||||||||
PBEPBEultrafine | 179.2 a 313.5 b 82.1 c 162.7 d 191.5 e 0.0 f |
|||||||||
PBE1PBE | 184.3 a 322.2 b 91.3 c 164.5 d 214.5 e 0.0 f |
|||||||||
HSEh1PBE | 185.9 a 323.7 b 90.9 c 164.1 d 213.6 e 0.0 f |
|||||||||
TPSSh | 181.6 a 323.0 b 94.6 c 176.2 d 205.8 e 0.0 f |
|||||||||
wB97X-D | 224.6 a 366.1 b 125.4 c 184.0 d 223.8 e 0.0 f |
182.0 a 338.6 b 121.0 c 215.2 d 221.1 e 0.0 f |
226.3 a 362.5 b 117.4 c 160.3 d 227.0 e 0.0 f |
190.6 a 339.8 b 114.6 c 190.8 d 227.4 e 0.0 f |
234.4 a 368.3 b 115.4 c 157.7 d 225.7 e 0.0 f |
233.9 a 368.2 b 115.3 c 157.7 d 225.7 e 0.0 f |
193.2 a 332.6 b 99.1 c 169.0 d 226.3 e 0.0 f |
|||
B97D3 | 189.2 a 325.3 b 85.5 c 167.1 d 194.3 e 0.0 f |
|||||||||
Moller Plesset perturbation | MP2 | 265.3 a 418.7 b 179.2 c 225.2 d 293.8 e 0.0 f 111.9 g |
202.3 a 367.9 b 159.7 c 236.2 d 269.2 e 0.0 f 104.0 g |
261.1 a 412.1 b 170.3 c 203.8 d 294.0 e 0.0 f 115.3 g |
204.1 a 362.1 b 151.0 c 212.9 d 271.2 e 0.0 f 108.5 g |
279.7 a 421.0 b 167.5 c 196.9 d 290.9 e 0.0 f 121.4 g |
279.3 a 420.9 b 167.8 c 197.3 d 291.4 e 0.0 f 121.4 g |
204.6 a 348.4 b 126.4 c 182.1 d 259.7 e 0.0 f 114.7 g |
||
MP2=FULL | 204.8 a 349.1 b 127.0 c 182.6 d 260.2 e 0.0 f |
|||||||||
MP3 | 200.3 a 338.9 b 112.5 c 174.3 d 250.4 e 0.0 f |
|||||||||
MP3=FULL | a b c d e |
|||||||||
MP4 | 204.2 a 347.4 b 120.8 c 185.9 d 248.9 e 0.0 f |
|||||||||
MP4=FULL | 204.5 a 348.3 b 121.6 c 186.5 d 249.7 e 0.0 f |
|||||||||
B2PLYP | 205.0 a 345.7 b 107.0 c 174.7 d 228.1 e 0.0 f |
|||||||||
B2PLYP=FULL | 205.1 a 345.9 b 107.2 c 174.9 d 228.4 e 0.0 f |
|||||||||
Configuration interaction | CID | 208.6 a 120.0 c 180.8 d 261.7 e 0.0 f |
||||||||
CISD | 209.0 a 354.2 b 119.9 c 181.6 d 260.0 e 0.0 f |
|||||||||
Quadratic configuration interaction | QCISD | 206.1 a 347.4 b 119.0 c 181.9 d 247.1 e 0.0 f |
||||||||
QCISD(T) | 200.6 a 340.4 b 115.8 c 181.0 d 237.9 e 0.0 f |
|||||||||
QCISD(T)=FULL | 200.9 a 341.4 b 116.7 c 181.7 d 238.9 e 0.0 f |
|||||||||
Coupled Cluster | CCD | 205.1 a 345.9 b 120.3 c 180.5 d 257.3 e 0.0 f |
||||||||
CCSD | 205.4 a 346.5 b 119.3 c 181.2 d 248.9 e 0.0 f |
|||||||||
CCSD=FULL | 205.8 a 347.5 b 120.2 c 181.9 d 250.1 e 0.0 f |
|||||||||
CCSD(T) | 200.4 a 340.2 b 116.1 c 180.8 d 239.0 e 0.0 f |
|||||||||
CCSD(T)=FULL | 200.7 a 341.1 b 116.8 c 239.9 e 0.0 f |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | g |
g |
0.0 f 110.3 g |
|||
MP2FC// B3LYP/6-31G* | g |
g |
g |
0.0 f 113.2 g |
|||
MP2FC// MP2FC/6-31G* | 0.0 f |
0.0 f |
0.0 f 114.3 g |
g |
0.0 f 114.3 g |
||
MP4// HF/6-31G* | g |
0.0 f |
g |
0.0 f 102.6 g |
|||
MP4// B3LYP/6-31G* | g |
g |
0.0 f 104.5 g |
||||
MP4// MP2/6-31G* | 0.0 f |
g |
0.0 f 105.3 g |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 f |
0.0 f |
0.0 f |
0.0 f |
0.0 f |
0.0 f |
CCSD(T)// HF/6-31G* | 0.0 f |
||||||
CCSD// B3LYP/6-31G* | 0.0 f 97.8 g |
0.0 f |
0.0 f |
0.0 f |
|||
CCSD(T)// B3LYP/6-31G* | g |
0.0 f |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 f 101.7 g |
0.0 f 101.7 g |
|||||
CCSD// MP2FC/6-31G* | 0.0 f |
0.0 f |
0.0 f |
0.0 f 97.9 g |
0.0 f |
||
CCSD(T)// MP2FC/6-31G* | 0.0 f |
0.0 f |
0.0 f 99.1 g |
0.0 f |