IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C2H3N
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CN | 75058 | Acetonitrile | 0.0 | |
b | CHNCH2 | 157164 | 2H-Azirine | ||
c | CHNHCH | 157175 | 1H-Azirine | ||
d | CH3NC | 593759 | methyl isocyanide | ||
e | H2CCNH | 17619226 | Ethenimine | ||
f | HCCNH2 | 52324046 | Ethynamine | ||
g | H2CNCH | 88333022 | methyleneaminomethylene |
composite | G2 | NC NC NC NC NC |
---|---|---|
G3 | NC NC NC NC NC |
|
G3B3 | 0.0 a 201.8 b 333.9 c 102.1 d 108.9 e 169.6 f 229.3 g |
|
G4 | NC NC NC NC NC |
|
CBS-Q | 0.0 a 202.1 b 335.8 c 108.0 e 174.3 f 224.5 g |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 249.0 b 412.8 c 99.3 d 231.0 e 245.4 f 361.3 g |
0.0 a 323.1 b 451.5 c 83.8 d 145.2 e 175.7 f 292.8 g |
0.0 a 323.1 b 451.5 c 83.8 d 145.2 e 175.7 f 292.8 g |
0.0 a 293.4 b 429.9 c 83.6 d 137.3 e 167.5 f 281.0 g |
0.0 a 231.9 b 396.4 c 86.6 d 143.4 e 213.5 f 281.6 g |
0.0 a 230.9 b 389.2 c 87.3 d 135.2 e 200.5 f 280.2 g |
0.0 a 230.3 b 383.4 c 80.1 d 130.0 e 190.5 f 271.8 g |
0.0 a 239.2 b 400.1 c 84.6 d 141.7 e 204.7 f 280.8 g |
0.0 a 236.3 b 389.2 c 85.2 d 132.1 e 191.7 f 278.8 g |
0.0 a 228.6 b 383.8 c 83.2 d 130.2 e 195.7 f 273.3 g |
0.0 a 230.2 b 379.3 c 82.9 d 125.5 e 186.9 f 270.5 g |
0.0 a 238.5 b 389.1 c 84.5 d 132.9 e 188.5 f 277.6 g |
0.0 a 233.0 b 390.7 c 86.6 d 132.2 e 199.3 f 274.9 g |
0.0 a 231.5 b 382.4 c 83.7 d 126.2 e 187.7 f 271.9 g |
0.0 a -0.0 d |
0.0 a 228.5 b 379.6 c 84.5 d 125.0 e 190.6 f 271.9 g |
0.0 a 230.7 b 379.2 c 83.2 d 124.9 e 186.0 f 271.0 g |
0.0 a 83.7 d |
0.0 a 83.3 d |
density functional | LSDA | NC NC NC NC |
0.0 a 243.4 b 374.8 c 118.1 d 93.6 e 152.6 f 203.1 g |
NC NC NC NC |
NC NC NC NC |
0.0 a 165.8 b 313.1 c 105.6 d 86.6 e 172.2 f 183.7 g |
0.0 a 165.3 b 306.1 c 106.6 d 79.2 e 160.4 f 182.2 g |
0.0 a 164.4 b 300.5 c 98.6 d 74.9 e 148.3 f 177.5 g |
0.0 a 178.3 b 320.6 c 106.3 d 83.2 e 158.6 f 186.5 g |
0.0 a 175.3 b 309.2 c 107.1 d 73.8 e 145.6 f 183.1 g |
0.0 a 164.4 b 298.3 c 101.0 d 72.2 e 149.5 f 174.0 g |
0.0 a 170.0 b 296.5 c 67.9 e 138.2 f 177.1 g |
NC NC NC |
0.0 a 168.1 b 304.9 c 104.8 d 75.4 e 154.7 f 175.9 g |
0.0 a 171.3 b 300.6 c 104.5 d 69.2 e 140.7 f 177.9 g |
0.0 a 163.5 b 291.6 c 100.7 d 67.7 e 141.1 f 176.0 g |
0.0 a 170.3 b 296.3 c 68.1 e 138.0 f 177.9 g |
|||
BLYP | 0.0 a 185.6 b 345.7 c 119.7 d 160.0 e 249.6 f 259.2 g |
0.0 a 258.9 b 388.9 c 111.1 d 111.9 e 183.7 f 215.9 g |
0.0 a 258.9 b 388.9 c 111.1 d 111.9 e 183.7 f 215.9 g |
0.0 a 229.9 b 369.3 c 106.5 d 104.8 e 174.8 f 202.4 g |
0.0 a 192.6 b 344.1 c 101.9 d 103.4 e 198.6 f 197.7 g |
0.0 a 191.8 b 337.1 c 102.7 d 96.4 e 187.1 f 196.4 g |
0.0 a 191.4 b 331.5 c 95.1 d 91.3 e 173.9 f 191.2 g |
0.0 a 204.1 b 349.9 c 102.2 d 99.9 e 183.8 f 199.9 g |
0.0 a 201.0 b 339.5 c 102.9 d 91.4 e 171.9 f 197.1 g |
0.0 a 192.7 b 331.3 c 97.0 d 89.9 e 176.2 f 188.7 g |
0.0 a 196.9 b 328.6 c 85.4 e 163.9 f 191.7 g |
0.0 a 201.7 b 338.8 c 91.1 e 169.1 f 196.3 g |
0.0 a 194.9 b 335.6 c 99.9 d 92.5 e 179.5 f 189.5 g |
0.0 a 199.0 b 333.6 c 101.2 d 87.2 e 167.1 f 192.9 g |
0.0 a 190.5 b 323.4 c 84.4 e 165.5 f 190.2 g |
0.0 a 197.6 b 328.6 c 85.3 e 163.5 f 192.2 g |
0.0 a 101.2 d |
|||
B1B95 | 0.0 a 187.1 b 352.5 c 119.3 d 175.8 e 245.0 f 294.2 g |
0.0 a 262.3 b 395.2 c 102.4 d 118.7 e 173.3 f 241.0 g |
0.0 a 262.3 b 395.2 c 102.4 d 118.7 e 173.3 f 241.0 g |
0.0 a 231.8 b 372.8 c 98.3 d 112.2 e 165.3 f 228.6 g |
0.0 a 182.0 b 336.9 c 96.0 d 110.3 e 194.6 f 222.5 g |
0.0 a 182.0 b 336.9 c 85.9 d 110.3 e 194.6 f 222.5 g |
0.0 a 180.7 b 324.6 c 89.5 d 98.4 e 172.2 f 215.3 g |
0.0 a 191.4 b 342.2 c 94.2 d 108.3 e 184.3 f 223.2 g |
0.0 a 188.5 b 331.3 c 94.9 d 99.0 e 171.5 f 220.4 g |
0.0 a 180.5 b 323.0 c 96.7 e 173.3 f 213.5 g |
0.0 a 183.6 b 320.1 c 93.1 e 164.3 f 214.2 g |
0.0 a 190.3 b 331.8 c 99.3 e 168.7 f 219.8 g |
0.0 a 183.8 b 329.6 c 95.4 d 99.8 e 178.9 f 215.4 g |
0.0 a 185.2 b 323.9 c 93.0 d 94.2 e 166.2 f 215.1 g |
0.0 a 179.7 b 318.1 c 92.7 e 167.3 f 214.6 g |
0.0 a 184.2 b 320.2 c 98.0 d 92.9 e 163.9 f 214.6 g |
0.0 a 93.0 d |
|||
B3LYP | 0.0 a 195.5 b 358.5 c 118.0 d 173.1 e 245.8 f 284.6 g |
0.0 a 270.7 b 403.2 c 108.3 d 118.3 e 178.0 f 235.1 g |
0.0 a 270.7 b 403.2 c 108.3 d 118.3 e 178.0 f 235.1 g |
0.0 a 240.3 b 381.0 c 104.0 d 111.0 e 169.2 f 221.8 g |
0.0 a 196.8 b 351.6 c 100.3 d 110.4 e 197.7 f 217.3 g |
0.0 a 196.0 b 344.4 c 101.1 d 103.0 e 186.0 f 215.9 g |
0.0 a 195.5 b 338.9 c 93.6 d 98.0 e 173.9 f 209.9 g |
0.0 a 207.8 b 357.1 c 99.9 d 107.2 e 184.3 f 218.7 g |
0.0 a 204.8 b 346.4 c 100.7 d 98.3 e 172.0 f 215.9 g |
0.0 a 196.4 b 338.5 c 95.5 d 96.5 e 175.9 f 207.9 g |
0.0 a 200.3 b 335.6 c 92.2 e 164.8 f 209.6 g |
0.0 a 205.7 b 345.9 c 99.7 d 98.2 e 169.2 f 214.9 g |
0.0 a 199.1 b 343.7 c 98.9 d 99.5 e 180.1 f 209.5 g |
0.0 a 202.2 b 340.2 c 98.9 d 93.6 e 167.3 f 210.9 g |
0.0 a 194.8 b 331.6 c 95.5 d 91.3 e 166.9 f 208.8 g |
0.0 a 201.0 b 335.8 c 98.1 d 92.0 e 164.3 f 210.2 g |
0.0 a 98.9 d |
|||
B3LYPultrafine | 0.0 a 270.7 b 403.2 c 118.2 e 178.0 f 235.1 g |
0.0 a 196.8 b 351.6 c 100.3 d 110.4 e 197.7 f 217.3 g |
0.0 a 196.0 b 344.5 c 103.0 e 186.0 f 215.9 g |
0.0 a 195.5 b 338.9 c 97.9 e 173.9 f 209.8 g |
0.0 a 207.8 b 357.2 c 107.2 e 184.3 f 218.7 g |
0.0 a 196.4 b 338.5 c 96.5 e 175.9 f 207.9 g |
0.0 a 200.3 b 335.6 c 92.2 e 164.8 f 209.6 g |
0.0 a 205.7 b 346.0 c 98.2 e 169.2 f 214.8 g |
0.0 a 199.1 b 343.7 c 99.5 e 180.1 f 209.4 g |
0.0 a 202.2 b 340.2 c 93.6 e 167.3 f 210.9 g |
0.0 a 194.8 b 331.6 c 91.3 e 166.9 f 208.7 g |
0.0 a 201.0 b 335.8 c 98.1 d 92.0 e 164.3 f 210.2 g |
||||||||
B3PW91 | 0.0 a 189.6 b 355.5 c 124.6 d 173.3 e 247.5 f 290.1 g |
0.0 a 263.1 b 395.8 c 111.0 d 115.4 e 173.2 f 237.0 g |
0.0 a 263.1 b 395.8 c 111.0 d 115.4 e 173.2 f 237.0 g |
0.0 a 232.5 b 373.8 c 106.7 d 109.4 e 165.8 f 223.7 g |
0.0 a 185.9 b 340.3 c 102.6 d 107.7 e 193.6 f 217.7 g |
0.0 a 185.0 b 332.9 c 103.4 d 100.0 e 181.4 f 216.1 g |
0.0 a 184.3 b 327.6 c 96.9 d 95.8 e 171.3 f 210.8 g |
0.0 a 195.3 b 345.1 c 102.0 d 105.0 e 182.4 f 218.5 g |
0.0 a 192.3 b 334.0 c 102.8 d 95.7 e 169.5 f 215.6 g |
0.0 a 184.7 b 326.5 c 99.0 d 94.2 e 172.5 f 209.4 g |
0.0 a 188.0 b 323.8 c 90.4 e 163.3 f 210.3 g |
0.0 a 193.6 b 334.4 c 96.3 e 167.3 f 215.2 g |
0.0 a 187.5 b 332.5 c 101.7 d 97.2 e 177.8 f 210.7 g |
0.0 a 189.5 b 327.4 c 101.2 d 91.3 e 165.0 f 211.0 g |
0.0 a 183.4 b 321.0 c 90.3 e 166.5 f 210.2 g |
0.0 a 188.5 b 323.7 c 100.7 d 90.2 e 162.8 f 210.7 g |
0.0 a 101.2 d |
|||
mPW1PW91 | 0.0 a 190.7 b 357.0 c 124.1 d 176.5 e 246.9 f 296.5 g |
0.0 a 264.3 b 397.1 c 109.9 d 116.9 e 172.3 f 241.5 g |
0.0 a 264.3 b 397.1 c 109.9 d 116.9 e 172.3 f 241.5 g |
0.0 a 233.8 b 375.0 c 106.2 d 111.0 e 165.1 f 228.6 g |
0.0 a 185.5 b 340.5 c 102.2 d 109.4 e 193.9 f 222.5 g |
0.0 a 184.7 b 333.0 c 103.1 d 101.5 e 181.4 f 220.9 g |
0.0 a 184.0 b 327.7 c 96.4 d 97.2 e 171.1 f 215.2 g |
0.0 a 194.6 b 345.3 c 101.5 d 106.9 e 183.1 f 223.1 g |
0.0 a 191.7 b 334.1 c 102.2 d 97.4 e 170.0 f 220.2 g |
0.0 a 184.1 b 326.6 c 98.8 d 95.8 e 172.9 f 214.3 g |
0.0 a 187.3 b 323.7 c 91.9 e 163.7 f 214.6 g |
0.0 a 193.4 b 334.7 c 97.9 e 167.6 f 219.8 g |
0.0 a 187.0 b 332.7 c 101.4 d 98.8 e 178.2 f 215.4 g |
0.0 a 188.8 b 327.4 c 100.7 d 92.8 e 165.3 f 215.4 g |
0.0 a 183.1 b 321.4 c 91.9 e 167.1 f 214.8 g |
0.0 a 187.9 b 323.6 c 91.5 e 162.9 f 214.9 g |
0.0 a 97.8 d |
|||
M06-2X | 0.0 a 195.4 b 357.7 c 189.4 e 240.3 f 313.6 g |
0.0 a 269.1 b 397.3 c 126.9 e 169.7 f 254.7 g |
0.0 a 269.1 b 397.3 c 98.6 d 126.9 e 169.7 f 254.7 g |
0.0 a 240.8 b 376.9 c 120.6 e 161.0 f 243.2 g |
0.0 a 188.4 b 340.0 c 94.9 d 119.6 e 193.2 f 236.5 g |
0.0 a 187.5 b 333.3 c 112.4 e 181.8 f 235.0 g |
0.0 a 186.9 b 328.4 c 108.1 e 171.7 f 228.4 g |
0.0 a 197.9 b 345.6 c 117.4 e 183.7 f 237.8 g |
0.0 a 195.0 b 335.2 c 108.4 e 171.2 f 235.1 g |
0.0 a 186.9 b 327.2 c 91.3 d 105.7 e 171.5 f 227.5 g |
0.0 a 196.4 b 334.7 c 108.9 e 168.1 f 234.3 g |
0.0 a 189.9 b 333.1 c 108.7 e 178.0 f 229.0 g |
0.0 a 191.9 b 328.3 c 93.1 d 102.7 e 165.7 f 229.9 g |
0.0 a 185.7 b 321.9 c 101.0 e 166.4 f 226.8 g |
0.0 a 191.4 b 325.3 c 92.6 d 101.7 e 163.8 f 229.4 g |
|||||
PBEPBE | 0.0 a 175.8 b 340.6 c 129.7 d 159.0 e 249.9 f 265.5 g |
0.0 a 247.9 b 379.4 c 115.7 d 108.2 e 177.7 f 217.3 g |
0.0 a 247.9 b 379.4 c 115.7 d 108.2 e 177.6 f 217.3 g |
0.0 a 219.2 b 360.3 c 112.2 d 102.2 e 170.1 f 204.8 g |
0.0 a 176.7 b 328.5 c 106.6 d 99.3 e 192.8 f 197.9 g |
0.0 a 175.8 b 321.0 c 107.4 d 91.8 e 180.7 f 196.3 g |
0.0 a 175.3 b 315.9 c 100.4 d 87.5 e 169.2 f 191.6 g |
0.0 a 186.4 b 333.4 c 106.0 d 96.2 e 180.4 f 199.0 g |
0.0 a 183.4 b 322.4 c 106.7 d 87.1 e 167.6 f 196.0 g |
0.0 a 175.6 b 314.3 c 102.7 d 86.0 e 171.3 f 189.8 g |
0.0 a 179.0 b 310.9 c 81.4 e 159.8 f 190.9 g |
0.0 a 184.8 b 322.5 c 87.1 e 164.7 f 195.6 g |
0.0 a 178.4 b 319.9 c 105.3 d 88.4 e 175.3 f 190.3 g |
0.0 a 180.8 b 315.2 c 105.0 d 82.7 e 162.2 f 191.8 g |
0.0 a 174.0 b 307.8 c 81.3 e 162.7 f 190.6 g |
0.0 a 179.5 b 310.5 c 104.0 d 81.1 e 159.0 f 191.1 g |
0.0 a 105.0 d |
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PBEPBEultrafine | 0.0 a 247.8 b 379.4 c 108.1 e 177.6 f 217.3 g |
0.0 a 176.6 b 328.4 c 99.3 e 192.9 f 197.8 g |
0.0 a 175.8 b 321.0 c 91.8 e 180.7 f 196.2 g |
0.0 a 175.3 b 315.9 c 87.4 e 169.1 f 191.5 g |
0.0 a 186.4 b 333.4 c 96.2 e 180.4 f 199.0 g |
0.0 a 175.5 b 314.3 c 86.0 e 171.3 f 189.7 g |
0.0 a 179.0 b 310.9 c 81.4 e 159.8 f 190.9 g |
0.0 a 184.8 b 322.5 c 87.1 e 164.8 f 195.6 g |
0.0 a 178.3 b 319.9 c 88.4 e 175.3 f 190.3 g |
0.0 a 180.8 b 315.2 c 82.7 e 162.1 f 191.7 g |
0.0 a 174.0 b 307.8 c 81.3 e 162.7 f 190.6 g |
0.0 a 179.5 b 310.5 c 81.0 e 159.0 f 191.1 g |
||||||||
PBE1PBE | 0.0 a 188.7 b 355.6 c 176.2 e 246.9 f 297.2 g |
0.0 a 262.4 b 395.2 c 116.7 e 172.3 f 241.1 g |
0.0 a 262.4 b 395.2 c 116.7 e 172.3 f 241.1 g |
0.0 a 232.3 b 373.6 c 110.5 e 164.8 f 228.8 g |
0.0 a 183.0 b 337.8 c 103.4 d 108.7 e 193.4 f 222.3 g |
0.0 a 183.0 b 337.8 c 108.7 e 193.4 f 222.3 g |
0.0 a 181.5 b 325.1 c 96.5 e 170.4 f 215.0 g |
0.0 a 192.0 b 342.6 c 106.2 e 182.6 f 222.7 g |
0.0 a 189.0 b 331.3 c 96.6 e 169.4 f 219.8 g |
0.0 a 181.2 b 323.7 c 95.1 e 172.5 f 214.0 g |
0.0 a 184.3 b 320.3 c 90.9 e 162.6 f 213.8 g |
0.0 a 190.6 b 331.6 c 97.0 e 166.6 f 219.2 g |
0.0 a 184.5 b 330.1 c 97.8 e 177.4 f 215.1 g |
0.0 a 185.9 b 324.0 c 91.8 e 164.2 f 214.7 g |
0.0 a 180.3 b 318.4 c 90.9 e 166.1 f 214.3 g |
0.0 a 184.8 b 320.1 c 90.4 e 161.7 f 214.1 g |
||||
HSEh1PBE | 0.0 a 189.5 b 356.3 c 175.8 e 247.0 f 296.2 g |
0.0 a 264.0 b 397.3 c 111.3 d 116.0 e 172.0 f 240.0 g |
0.0 a 264.0 b 397.3 c 116.0 e 172.0 f 240.0 g |
0.0 a 233.3 b 374.7 c 110.0 e 164.7 f 227.5 g |
0.0 a 184.1 b 338.9 c 103.6 d 108.4 e 193.3 f 221.4 g |
0.0 a 183.2 b 331.5 c 100.6 e 180.9 f 219.8 g |
0.0 a 182.5 b 326.1 c 97.5 d 96.2 e 170.3 f 214.0 g |
0.0 a 193.5 b 343.9 c 105.8 e 182.3 f 221.9 g |
0.0 a 190.5 b 332.7 c 96.3 e 169.1 f 218.9 g |
0.0 a 182.6 b 325.0 c 94.7 e 172.2 f 212.7 g |
0.0 a 185.7 b 321.6 c 90.5 e 162.3 f 212.9 g |
0.0 a 192.1 b 333.0 c 96.5 e 166.2 f 218.3 g |
0.0 a 185.8 b 331.2 c 97.6 e 177.2 f 214.2 g |
0.0 a 187.5 b 325.7 c 101.6 d 91.6 e 164.1 f 213.8 g |
0.0 a 181.5 b 319.4 c 90.5 e 165.7 f 213.3 g |
0.0 a 186.4 b 321.7 c 90.2 e 161.6 f 213.2 g |
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TPSSh | 0.0 a 185.1 b 353.6 c 175.6 e 260.3 f 283.5 g |
0.0 a 254.6 b 387.5 c 118.0 e 185.3 f 231.6 g |
0.0 a 254.6 b 387.5 c 118.0 e 185.3 f 231.6 g |
0.0 a 225.1 b 368.1 c 112.1 e 177.7 f 217.3 g |
0.0 a 179.5 b 336.7 c 97.9 d 110.7 e 203.8 f 211.7 g |
0.0 a 178.7 b 329.7 c 103.5 e 192.4 f 210.3 g |
0.0 a 177.9 b 324.4 c 92.7 d 99.1 e 181.8 f 204.9 g |
0.0 a 188.2 b 340.9 c 107.9 e 192.7 f 212.6 g |
0.0 a 185.3 b 330.5 c 99.4 e 180.8 f 210.2 g |
0.0 a 178.7 b 324.4 c 95.3 d 98.8 e 184.4 f 204.8 g |
0.0 a 181.5 b 321.2 c 94.4 e 174.5 f 205.3 g |
0.0 a 187.1 b 330.9 c 99.2 e 177.7 f 209.9 g |
0.0 a 180.9 b 329.5 c 101.3 e 189.5 f 205.5 g |
0.0 a 183.1 b 324.9 c 96.9 d 95.2 e 176.0 f 205.8 g |
0.0 a 177.0 b 318.4 c 94.6 e 178.2 f 205.3 g |
0.0 a 182.2 b 321.2 c 93.9 e 173.6 f 205.5 g |
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wB97X-D | 0.0 a 194.5 b 360.5 c 185.0 e 249.6 f 305.7 g |
0.0 a 269.2 b 402.1 c 122.9 e 172.1 f 252.6 g |
0.0 a 269.2 b 402.1 c 106.7 d 122.9 e 172.1 f 252.6 g |
0.0 a 237.8 b 378.7 c 117.5 e 166.3 f 239.2 g |
0.0 a 190.9 b 345.7 c 98.1 d 115.4 e 196.2 f 233.3 g |
0.0 a 190.0 b 338.7 c 107.9 e 184.4 f 231.8 g |
0.0 a 189.6 b 333.6 c 92.2 d 103.7 e 174.2 f 226.4 g |
0.0 a 200.3 b 350.9 c 113.1 e 185.1 f 233.7 g |
0.0 a 197.5 b 340.2 c 98.1 d 104.0 e 172.6 f 231.1 g |
0.0 a 189.4 b 332.2 c 101.8 e 175.2 f 224.0 g |
0.0 a 193.1 b 330.5 c 98.7 e 167.1 f 225.5 g |
0.0 a 198.9 b 341.0 c 98.0 d 105.0 e 171.1 f 231.1 g |
0.0 a 192.4 b 338.6 c 91.0 d 105.2 e 181.0 f 226.0 g |
0.0 a 194.5 b 334.1 c 96.8 d 100.0 e 169.2 f 226.4 g |
0.0 a 188.6 b 327.5 c 97.9 e 169.9 f 225.1 g |
0.0 a 193.7 b 330.8 c 96.4 d 98.9 e 167.2 f 226.2 g |
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B97D3 | 0.0 a 187.1 b 351.2 c 163.4 e 254.7 f 269.1 g |
0.0 a 258.5 b 388.6 c 108.1 d 110.3 e 180.5 f 219.2 g |
0.0 a 258.5 b 388.6 c 110.3 e 180.5 f 219.2 g |
0.0 a 228.7 b 369.1 c 104.4 e 173.0 f 205.6 g |
0.0 a 186.0 b 338.7 c 100.2 d 102.0 e 196.1 f 200.3 g |
0.0 a 185.1 b 331.3 c 94.7 e 184.2 f 198.8 g |
0.0 a 184.6 b 326.1 c 94.4 d 90.2 e 172.9 f 193.9 g |
0.0 a 195.3 b 343.4 c 99.1 e 184.3 f 201.1 g |
0.0 a 192.4 b 332.7 c 100.2 d 90.4 e 172.0 f 198.5 g |
0.0 a 185.6 b 325.6 c 89.3 e 175.1 f 192.6 g |
0.0 a 188.8 b 322.5 c 98.0 d 84.9 e 164.6 f 193.7 g |
0.0 a 194.4 b 333.4 c 100.1 d 90.2 e 168.9 f 198.2 g |
0.0 a 187.7 b 330.8 c 91.9 e 179.8 f 193.3 g |
0.0 a 190.6 b 327.0 c 98.7 d 86.2 e 167.0 f 194.4 g |
0.0 a 183.9 b 319.4 c 85.1 e 167.7 f 193.6 g |
0.0 a 189.6 b 322.8 c 98.1 d 84.8 e 164.3 f 194.1 g |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 283.0 b 468.8 c 167.5 d 287.9 e 299.9 f 428.6 g |
0.0 a 310.2 b 453.6 c 130.3 d 176.2 e 215.5 f 310.3 g |
0.0 a 310.2 b 453.6 c 130.3 d 176.2 e 215.5 f 310.3 g |
0.0 a 280.0 b 432.7 c 134.3 d 171.0 e 208.7 f 305.4 g |
0.0 a 211.1 b 373.8 c 119.6 d 152.7 e 217.6 f 279.0 g |
0.0 a 209.5 b 368.2 c 119.1 d 146.5 e 208.9 f 277.1 g |
0.0 a 205.4 b 360.0 c 110.7 d 138.8 e 196.7 f 266.8 g |
0.0 a 215.7 b 377.0 c 116.9 d 148.5 e 206.4 f 274.9 g |
0.0 a 211.6 b 364.7 c 116.2 d 139.1 e 194.4 f 271.8 g |
0.0 a 207.2 b 354.8 c 114.9 d 133.8 e 190.6 f 263.5 g |
0.0 a 203.9 b 345.2 c 125.6 e 179.0 f 255.6 g |
0.0 a 211.7 b 364.2 c 116.7 d 138.8 e 193.7 f 271.2 g |
0.0 a 213.7 b 370.4 c 116.8 d 141.9 e 203.9 f 269.6 g |
0.0 a 206.5 b 350.4 c 114.0 d 127.5 e 181.8 f 259.7 g |
0.0 a 207.9 b 352.9 c 112.5 d 130.3 e 189.2 f 262.9 g |
0.0 a 204.6 b 344.2 c 113.5 d 124.5 e 178.2 f 257.8 g |
0.0 a 114.0 d |
||
MP2=FULL | 0.0 a 283.0 b 468.8 c 167.6 d 287.9 e 300.0 f 428.6 g |
0.0 a 310.0 b 453.4 c 130.0 d 176.0 e 215.1 f 309.8 g |
0.0 a 310.0 b 453.4 c 130.0 d 176.0 e 215.1 f 309.8 g |
0.0 a 279.9 b 432.6 c 134.0 d 170.9 e 208.5 f 305.0 g |
0.0 a 211.8 b 374.4 c 120.0 d 152.3 e 216.8 f 278.3 g |
0.0 a 210.3 b 369.0 c 119.5 d 146.2 e 208.1 f 276.5 g |
0.0 a 205.9 b 360.6 c 110.5 d 138.5 e 196.0 f 265.8 g |
0.0 a 215.8 b 377.2 c 117.6 d 148.0 e 205.6 f 274.7 g |
0.0 a 211.7 b 364.7 c 116.8 d 138.6 e 193.6 f 271.6 g |
0.0 a 211.0 b 360.1 c 116.8 d 135.2 e 193.3 f 265.0 g |
0.0 a 204.6 b 345.8 c 124.8 e 177.5 f 254.9 g |
0.0 a 211.7 b 364.1 c 138.5 e 192.8 f 270.6 g |
0.0 a 213.9 b 370.7 c 116.9 d 141.7 e 203.6 f 269.1 g |
0.0 a 206.8 b 351.2 c 117.4 d 125.9 e 179.9 f 258.9 g |
0.0 a 208.1 b 353.2 c 130.1 e 189.1 f 262.4 g |
0.0 a 203.9 b 345.2 c 112.7 d 122.7 e 177.6 f 254.6 g |
||||
MP3 | 0.0 a 201.6 b 355.9 c 134.9 e 205.2 f 265.8 g |
0.0 a 180.7 b 327.5 c 105.7 e 169.5 f 237.2 g |
0.0 a 199.5 b 336.4 c 112.7 e 172.9 f 246.9 g |
0.0 a 204.3 b 349.4 c 123.9 e 184.3 f 259.7 g |
0.0 a 204.6 b 354.8 c 125.2 e 194.4 f 256.0 g |
0.0 a 201.8 b 340.5 c 113.2 e 173.8 f 250.2 g |
||||||||||||||
MP3=FULL | 0.0 a 288.6 b 418.1 c 148.8 e 190.0 f 283.9 g |
0.0 a 288.6 b 418.1 c 148.8 e 190.0 f 283.9 g |
0.0 a 256.4 b 392.4 c 138.1 e 179.0 f 273.0 g |
0.0 a 202.4 b 356.8 c 105.9 d 134.7 e 204.6 f 265.4 g |
0.0 a 200.8 b 352.1 c 129.4 e 197.4 f 263.6 g |
0.0 a 198.4 b 345.3 c 96.3 d 122.6 e 186.0 f 253.5 g |
0.0 a 208.3 b 361.1 c 131.5 e 195.0 f 262.3 g |
0.0 a 204.1 b 350.2 c 123.3 e 184.7 f 259.5 g |
0.0 a 205.5 b 349.2 c 120.6 e 185.2 f 255.3 g |
0.0 a 200.3 b 337.2 c 112.1 e 171.6 f 246.8 g |
0.0 a 204.4 b 349.3 c 123.7 e 183.5 f 259.4 g |
0.0 a 204.8 b 355.1 c 125.0 e 194.1 f 255.6 g |
0.0 a 202.3 b 341.7 c 112.0 e 172.0 f 250.1 g |
0.0 a 201.6 b 341.7 c 114.6 e 181.5 f 250.0 g |
0.0 a 337.2 c 109.5 e 171.1 f 246.4 g |
|||||
MP4 | 0.0 a 295.0 b 428.9 c 108.5 d 154.4 e 208.0 f 283.6 g |
0.0 a 209.5 b 369.1 c 107.5 d 142.9 e 218.7 f 263.9 g |
0.0 a 210.0 b 361.9 c 132.6 e 198.0 f 258.5 g |
0.0 a 203.4 b 344.4 c 120.6 e 183.6 f 244.8 g |
0.0 a 209.7 b 360.3 c 132.0 e 196.8 f 258.2 g |
0.0 a 211.8 b 367.1 c 134.1 e 207.1 f 255.1 g |
0.0 a 206.2 b 349.2 c 121.8 e 185.4 f 248.8 g |
NC NC NC NC NC |
0.0 a 204.1 b 342.9 c 118.9 e 181.9 f 247.2 g |
|||||||||||
MP4=FULL | 0.0 a 294.9 b 428.8 c 154.3 e 207.7 f 283.1 g |
0.0 a 210.3 b 370.0 c 142.6 e 218.0 f 263.4 g |
0.0 a 210.3 b 362.1 c 132.2 e 197.3 f 258.5 g |
0.0 a 204.3 b 345.4 c 119.9 e 182.2 f 244.6 g |
0.0 a 212.1 b 367.5 c 133.9 e 206.8 f 254.6 g |
0.0 a 206.7 b 350.4 c 120.3 e 183.5 f 248.5 g |
0.0 a 205.8 b 349.9 c 123.0 e 192.9 f 248.5 g |
0.0 a 203.5 b 344.4 c 117.3 e 181.6 f 244.0 g |
||||||||||||
B2PLYP | 0.0 a 227.9 b 398.6 c 213.9 e 264.5 f 329.4 g |
0.0 a 287.8 b 423.4 c 139.2 e 191.0 f 259.4 g |
0.0 a 287.8 b 423.4 c 139.2 e 191.0 f 259.4 g |
0.0 a 257.7 b 402.2 c 132.8 e 181.4 f 248.8 g |
0.0 a 205.3 b 363.6 c 107.1 d 127.6 e 206.3 f 239.4 g |
0.0 a 204.2 b 356.9 c 120.6 e 195.3 f 237.8 g |
0.0 a 202.1 b 350.1 c 114.4 e 183.2 f 230.1 g |
0.0 a 213.5 b 367.8 c 124.1 e 194.3 f 238.5 g |
0.0 a 210.1 b 356.4 c 114.9 e 181.8 f 235.5 g |
0.0 a 203.6 b 348.6 c 102.4 d 112.4 e 183.5 f 228.4 g |
0.0 a 204.5 b 342.8 c 106.3 e 172.0 f 226.2 g |
0.0 a 210.7 b 355.8 c 114.6 e 179.2 f 234.7 g |
0.0 a 207.6 b 357.3 c 116.8 e 190.6 f 231.1 g |
0.0 a 206.7 b 347.6 c 104.0 d 107.9 e 174.7 f 228.4 g |
0.0 a 202.3 b 342.8 c 107.2 e 176.7 f 228.0 g |
0.0 a 205.2 b 342.6 c 103.2 d 105.7 e 171.4 f 227.2 g |
||||
B2PLYP=FULL | 0.0 a 227.9 b 398.6 c 213.9 e 264.5 f 329.4 g |
0.0 a 287.7 b 423.3 c 139.2 e 190.9 f 259.3 g |
0.0 a 287.7 b 423.3 c 139.2 e 190.9 f 259.3 g |
0.0 a 257.7 b 402.1 c 132.7 e 181.4 f 248.6 g |
0.0 a 205.5 b 363.8 c 127.5 e 206.1 f 239.2 g |
0.0 a 204.5 b 357.1 c 120.5 e 195.2 f 237.6 g |
0.0 a 202.3 b 350.3 c 114.4 e 183.1 f 229.9 g |
0.0 a 213.5 b 367.9 c 124.0 e 194.1 f 238.5 g |
0.0 a 210.2 b 356.5 c 114.7 e 181.6 f 235.5 g |
0.0 a 204.8 b 350.2 c 112.8 e 184.3 f 229.0 g |
0.0 a 204.7 b 343.0 c 106.1 e 171.6 f 226.1 g |
0.0 a 210.7 b 355.8 c 114.6 e 179.0 f 234.5 g |
0.0 a 207.6 b 357.4 c 116.7 e 190.5 f 231.0 g |
0.0 a 206.8 b 347.9 c 107.5 e 174.1 f 228.3 g |
0.0 a 202.4 b 342.9 c 107.1 e 176.6 f 227.9 g |
0.0 a 205.1 b 343.0 c 105.3 e 171.3 f 226.5 g |
||||
B2PLYP=FULLultrafine | 0.0 a 227.9 b 398.6 c 213.9 e 264.5 f 329.4 g |
0.0 a 287.7 b 423.3 c 139.2 e 190.9 f 259.3 g |
0.0 a 287.7 b 423.3 c 139.2 e 190.9 f 259.3 g |
0.0 a 257.7 b 402.2 c 132.7 e 181.4 f 248.6 g |
0.0 a 204.5 b 357.2 c 120.5 e 195.2 f 237.6 g |
0.0 a 202.3 b 350.3 c 114.4 e 183.1 f 229.9 g |
0.0 a 213.5 b 368.0 c 124.0 e 194.1 f 238.5 g |
0.0 a 210.2 b 356.5 c 114.7 e 181.6 f 235.5 g |
0.0 a 204.8 b 350.2 c 112.8 e 184.3 f 229.0 g |
0.0 a 204.7 b 343.0 c 106.0 e 171.6 f 226.1 g |
0.0 a 210.7 b 355.8 c 114.5 e 179.0 f 234.5 g |
0.0 a 202.4 b 342.9 c 107.1 e 176.6 f 227.9 g |
||||||||
Configuration interaction | CID | 0.0 a 301.3 b 433.6 c 110.6 d 154.2 e 193.2 f 294.7 g |
0.0 a 301.3 b 433.6 c 110.6 d 154.2 e 193.2 f 294.7 g |
0.0 a 270.0 b 409.7 c 110.6 d 145.6 e 181.5 f 284.7 g |
0.0 a 210.5 b 369.9 c 100.9 d 141.0 e 210.1 f 274.4 g |
0.0 a 217.3 b 375.0 c 97.8 d 138.5 e 201.1 f 271.8 g |
0.0 a 207.7 b 351.0 c 120.3 e 179.6 f 258.6 g |
0.0 a 213.1 b 368.5 c 131.4 e 199.7 f 265.0 g |
0.0 a 210.0 b 355.0 c 120.6 e 180.4 f 261.4 g |
|||||||||||
CISD | 0.0 a 301.0 b 432.7 c 107.9 d 152.0 e 193.0 f 287.8 g |
0.0 a 301.0 b 432.7 c 107.9 d 152.0 e 193.0 f 287.8 g |
0.0 a 270.4 b 410.0 c 108.3 d 143.8 e 182.3 f 277.8 g |
0.0 a 211.3 b 371.0 c 100.7 d 140.4 e 210.7 f 271.3 g |
0.0 a 218.0 b 376.2 c 97.8 d 138.2 e 202.1 f 269.3 g |
0.0 a 208.1 b 351.7 c 120.1 e 180.4 f 256.9 g |
0.0 a 213.7 b 369.4 c 131.0 e 200.4 f 262.5 g |
0.0 a 210.4 b 355.8 c 120.5 e 181.2 f 259.6 g |
||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 295.9 b 423.6 c 112.0 d 152.5 e 197.9 f 276.2 g |
0.0 a 295.9 b 423.6 c 112.0 d 152.5 e 197.9 f 276.2 g |
0.0 a 266.3 b 402.7 c 113.3 d 144.4 e 188.2 f 266.5 g |
0.0 a 209.0 b 364.6 c 104.4 d 139.5 e 211.3 f 259.2 g |
0.0 a 207.4 b 360.0 c 104.1 d 134.6 e 203.8 f 258.1 g |
0.0 a 204.7 b 353.4 c 95.7 d 128.4 e 192.8 f 249.7 g |
0.0 a 214.7 b 369.6 c 100.6 d 137.3 e 202.9 f 256.7 g |
0.0 a 210.9 b 359.3 c 100.0 d 129.7 e 192.6 f 254.7 g |
0.0 a 206.8 b 351.2 c 99.7 d 124.1 e 188.9 f 247.9 g |
0.0 a 205.0 b 344.5 c 119.0 e 180.2 f 243.5 g |
0.0 a 211.4 b 358.4 c 130.1 e 191.0 f 255.5 g |
0.0 a 211.5 b 363.6 c 100.7 d 131.1 e 201.6 f 250.6 g |
0.0 a 207.6 b 349.0 c 99.7 d 119.7 e 181.4 f 246.8 g |
0.0 a 206.7 b 349.0 c 121.6 e 189.0 f 246.1 g |
0.0 a 206.0 b 343.7 c 99.3 d 117.5 e 178.7 f 245.7 g |
||||
QCISD(T) | 0.0 a 204.4 b 360.0 c 105.8 d 137.5 e 212.9 f 250.7 g |
0.0 a 209.4 b 364.2 c 135.1 e 203.6 f 248.3 g |
0.0 a 199.7 b 337.6 c 115.6 e 178.8 f 234.0 g |
0.0 a 205.6 b 351.7 c 126.7 e 190.9 f 246.4 g |
0.0 a 207.2 b 358.4 c 128.8 e 201.6 f 242.8 g |
0.0 a 202.3 b 342.0 c 116.6 e 180.3 f 237.6 g |
0.0 a 202.1 b 342.7 c 118.6 e 188.1 f 237.4 g |
0.0 a 200.6 b 336.3 c 114.0 e 177.1 f 236.2 g |
||||||||||||
QCISD(T)=FULL | 0.0 a 205.2 b 360.8 c 137.3 e 212.3 f 250.3 g |
0.0 a 200.5 b 348.7 c 125.4 e 192.4 f 240.3 g |
0.0 a 200.6 b 338.5 c 114.9 e 177.4 f 233.8 g |
0.0 a 207.4 b 358.8 c 128.6 e 201.3 f 242.3 g |
0.0 a 202.8 b 343.3 c 178.6 f 237.6 g |
0.0 a 202.3 b 343.1 c 118.4 e 188.0 f 237.1 g |
0.0 a 200.0 b 338.0 c 112.5 e 176.9 f |
|||||||||||||
Coupled Cluster | CCD | 0.0 a 296.5 b 426.1 c 118.2 d 157.5 e 199.1 f 295.0 g |
0.0 a 296.5 b 426.1 c 118.2 d 157.5 e 199.1 f 295.0 g |
0.0 a 265.8 b 402.8 c 118.8 d 148.6 e 188.1 f 286.0 g |
0.0 a 207.5 b 362.6 c 105.9 d 141.9 e 210.2 f 272.2 g |
0.0 a 205.8 b 358.3 c 105.1 d 136.9 e 203.1 f 270.5 g |
0.0 a 203.4 b 351.8 c 96.7 d 130.4 e 192.3 f 261.2 g |
0.0 a 213.4 b 367.5 c 101.7 d 139.2 e 201.4 f 268.5 g |
0.0 a 209.5 b 357.5 c 100.6 d 131.5 e 191.5 f 266.1 g |
0.0 a 205.9 b 349.8 c 100.3 d 125.9 e 187.7 f 258.9 g |
0.0 a 204.2 b 343.3 c 120.5 e 179.0 f 253.8 g |
0.0 a 210.1 b 356.9 c 131.7 e 190.2 f 266.7 g |
0.0 a 210.1 b 362.0 c 101.7 d 133.1 e 200.5 f 262.3 g |
0.0 a 206.7 b 347.5 c 99.8 d 121.0 e 180.0 f 257.0 g |
0.0 a 206.4 b 348.5 c 123.2 e 188.1 f 257.1 g |
NC NC NC NC |
||||
CCSD | 0.0 a 208.0 b 363.4 c 105.3 d 140.0 e 210.6 f 261.5 g |
0.0 a 206.5 b 358.9 c 135.0 e 203.1 f 260.3 g |
0.0 a 204.0 b 352.4 c 128.9 e 192.2 f 251.7 g |
0.0 a 213.9 b 368.5 c 137.8 e 202.3 f 258.8 g |
0.0 a 210.1 b 358.2 c 130.1 e 192.0 f 256.7 g |
0.0 a 206.1 b 350.3 c 100.3 d 124.5 e 188.2 f 249.8 g |
0.0 a 204.4 b 343.7 c 119.3 e 179.6 f 245.3 g |
0.0 a 210.6 b 357.4 c 130.5 e 190.5 f 257.5 g |
0.0 a 210.6 b 362.6 c 131.5 e 201.0 f 252.6 g |
0.0 a 207.0 b 348.1 c 100.0 d 120.0 e 180.7 f 248.6 g |
0.0 a 206.2 b 348.4 c 121.9 e 188.5 f 248.0 g |
0.0 a 342.9 c 99.6 d 117.8 e |
||||||||
CCSD=FULL | 0.0 a 208.8 b 364.2 c 105.8 d 139.7 e 209.9 f 261.2 g |
0.0 a 210.5 b 356.4 c 102.6 d 126.5 e 191.5 f 252.5 g |
0.0 a 344.6 c 118.6 e 178.2 f 245.3 g |
0.0 a 210.8 b 357.4 c 130.3 e 189.7 f 257.3 g |
0.0 a 210.8 b 363.0 c 131.3 e 200.7 f 252.3 g |
0.0 a 207.4 b 349.2 c 103.9 d 118.6 e 178.9 f 248.6 g |
0.0 a 206.4 b 348.8 c 121.8 e 188.4 f 247.7 g |
NC NC NC NC NC |
||||||||||||
CCSD(T) | 0.0 a 203.9 b 359.5 c 106.0 d 137.7 e 212.6 f 251.7 g |
0.0 a 202.5 b 354.5 c 132.4 e 204.4 f 250.6 g |
0.0 a 199.5 b 347.7 c 159.7 d 125.8 e 193.0 f 242.1 g |
0.0 a 209.1 b 363.8 c 135.3 e 203.3 f 249.3 g |
0.0 a 205.3 b 352.7 c 102.0 d 127.1 e 192.0 f 247.1 g |
0.0 a 201.7 b 344.8 c 121.7 e 188.1 f 240.1 g |
0.0 a 199.5 b 337.3 c 115.8 e 178.5 f 235.0 g |
0.0 a 205.3 b 351.4 c 126.9 e 190.7 f 247.4 g |
0.0 a 206.8 b 358.0 c 129.0 e 201.4 f 243.8 g |
0.0 a 202.0 b 116.7 e 180.1 f 238.6 g |
0.0 a 201.9 b 342.5 c 118.7 e 187.9 f 238.3 g |
0.0 a 200.3 b 336.0 c 114.2 e 176.8 f 237.0 g |
||||||||
CCSD(T)=FULL | 0.0 a 204.8 b 360.4 c 137.5 e 211.9 f 251.4 g |
0.0 a 200.3 b 338.2 c 115.1 e 177.1 f |
0.0 a 205.3 b 351.4 c 126.7 e 189.8 f 247.1 g |
0.0 a 207.2 b 358.6 c 129.0 e 201.3 f 243.5 g |
0.0 a 202.5 b 342.9 c 115.4 e 178.3 f 238.6 g |
0.0 a 202.1 b 342.9 c 118.6 e 187.8 f 238.0 g |
0.0 a 199.8 b 337.7 c 112.6 e 176.7 f 234.6 g |
|||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 280.7 b 422.6 c 65.5 d 149.5 e 190.6 f 266.5 g |
0.0 a 224.0 b 392.1 c 73.8 d 151.0 e 236.7 f 268.9 g |
0.0 a 280.6 b 413.8 c 68.3 d 140.5 e 161.3 f 270.7 g |
0.0 a 232.4 b 390.7 c 79.2 d 144.8 e 207.5 f 276.7 g |
0.0 a 291.8 b 421.0 c 72.5 d 135.5 e 155.9 f 269.4 g |
0.0 a 291.7 b 420.8 c 72.5 d 135.5 e 155.3 f 269.7 g |
0.0 a 231.7 b 381.5 c 83.5 d 125.6 e 186.7 f 271.7 g |
||
density functional | LSDA | 0.0 a 170.8 b 299.1 c 68.5 e 139.7 f 177.6 g |
||||||||
BLYP | 0.0 a 198.3 b 331.8 c 86.2 e 165.9 f 192.3 g |
|||||||||
B1B95 | 0.0 a 80.3 d |
0.0 a 87.9 d |
0.0 a 184.9 b 322.6 c 93.4 e 165.0 f 214.7 g |
|||||||
B3LYP | 0.0 a 227.4 b 365.8 c 79.2 d 117.5 e 182.0 f 207.9 g |
0.0 a 188.8 b 342.5 c 81.9 d 114.5 e 211.3 f 206.5 g |
0.0 a 228.2 b 362.7 c 81.2 d 110.5 e 160.6 f 209.9 g |
0.0 a 196.7 b 343.6 c 87.4 d 109.2 e 189.5 f 211.7 g |
0.0 a 238.1 b 369.0 c 89.4 d 106.0 e 155.3 f 204.8 g |
0.0 a 237.5 b 368.9 c 89.5 d 105.9 e 155.4 f 204.8 g |
0.0 a 201.7 b 338.6 c 98.1 d 92.7 e 166.2 f 210.4 g |
|||
B3LYPultrafine | 0.0 a 201.7 b 338.6 c 92.7 e 166.2 f 210.4 g |
|||||||||
B3PW91 | 0.0 a 189.1 b 326.1 c 90.7 e 164.1 f 210.6 g |
|||||||||
mPW1PW91 | 0.0 a 188.5 b 326.1 c 92.1 e 164.4 f 215.0 g |
|||||||||
M06-2X | 0.0 a 191.2 b 326.6 c 102.5 e 164.7 f 228.9 g |
|||||||||
PBEPBE | 0.0 a 180.3 b 313.7 c 104.3 d 81.9 e 161.2 f 191.3 g |
|||||||||
PBEPBEultrafine | 0.0 a 180.3 b 313.7 c 81.9 e 161.2 f 191.3 g |
|||||||||
PBE1PBE | 0.0 a 185.5 b 322.7 c 91.1 e 163.4 f 214.3 g |
|||||||||
HSEh1PBE | 0.0 a 187.1 b 324.2 c 90.7 e 162.9 f 213.4 g |
|||||||||
TPSSh | 0.0 a 182.8 b 323.4 c 94.5 e 174.9 f 205.6 g |
|||||||||
wB97X-D | 0.0 a 225.7 b 366.6 c 125.2 e 182.5 f 223.6 g |
0.0 a 183.2 b 339.2 c 120.8 e 214.2 f 220.8 g |
0.0 a 227.5 b 363.0 c 117.3 e 158.9 f 226.9 g |
0.0 a 191.9 b 340.3 c 114.5 e 189.9 f 227.3 g |
0.0 a 235.4 b 368.7 c 115.2 e 156.2 f 225.6 g |
0.0 a 234.9 b 368.6 c 115.2 e 156.2 f 225.6 g |
0.0 a 194.4 b 333.1 c 99.0 e 167.9 f 226.1 g |
|||
B97D3 | 0.0 a 190.4 b 325.6 c 85.3 e 165.6 f 194.1 g |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 266.5 b 418.9 c 111.6 d 179.0 e 223.2 f 293.4 g |
0.0 a 203.6 b 368.3 c 103.5 d 159.4 e 235.3 f 268.9 g |
0.0 a 262.3 b 412.2 c 115.0 d 170.3 e 202.0 f 293.6 g |
0.0 a 205.5 b 362.5 c 108.2 d 150.9 e 211.9 f 270.9 g |
0.0 a 280.7 b 421.2 c 121.1 d 167.4 e 194.0 f 290.5 g |
0.0 a 280.3 b 421.0 c 121.2 d 167.7 e 194.4 f 291.0 g |
0.0 a 205.9 b 348.8 c 114.2 d 126.3 e 181.0 f 259.4 g |
||
MP2=FULL | 0.0 a 206.0 b 349.5 c 126.9 e 181.6 f 259.9 g |
|||||||||
MP3 | 0.0 a 201.5 b 339.4 c 112.5 e 173.4 f 250.2 g |
|||||||||
MP3=FULL | NC NC NC NC NC |
|||||||||
MP4 | 0.0 a 205.4 b 347.7 c 120.7 e 184.7 f 248.7 g |
|||||||||
MP4=FULL | 0.0 a 205.7 b 348.6 c 121.5 e 185.5 f 249.4 g |
|||||||||
B2PLYP | 0.0 a 206.2 b 346.0 c 106.9 e 173.5 f 227.9 g |
|||||||||
B2PLYP=FULL | 0.0 a 206.2 b 346.3 c 107.1 e 173.7 f 228.2 g |
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B2PLYP=FULLultrafine | 0.0 a 206.2 b 346.3 c 107.1 e 173.8 f 228.1 g |
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Configuration interaction | CID | 0.0 a 209.8 b 120.0 e 180.0 f 261.6 g |
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CISD | 0.0 a 210.2 b 354.8 c 119.9 e 180.8 f 259.8 g |
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Quadratic configuration interaction | QCISD | 0.0 a 207.3 b 347.9 c 119.0 e 180.9 f 246.9 g |
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QCISD(T) | 0.0 a 201.8 b 340.8 c 115.7 e 179.8 f 237.7 g |
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QCISD(T)=FULL | 0.0 a 202.2 b 341.8 c 116.6 e 180.7 f 238.7 g |
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Coupled Cluster | CCD | 0.0 a 206.4 b 346.4 c 120.3 e 179.6 f 257.1 g |
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CCSD | 0.0 a 206.7 b 347.0 c 119.3 e 180.2 f 248.7 g |
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CCSD=FULL | 0.0 a 207.0 b 348.1 c 120.1 e 181.0 f 249.9 g |
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CCSD(T) | 0.0 a 201.6 b 340.6 c 116.0 e 179.6 f 238.8 g |
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CCSD(T)=FULL | 0.0 a 201.9 b 341.5 c 116.7 e 239.7 g |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.