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 | CHONH2 | 75127 | formamide | ||
b | CH2NOH | 75172 | formaldoxime | ||
c | CH3NO | 865407 | nitrosomethane | ||
d | CNOH3 | 6827265 | 1,2-oxaziridine | ||
e | HOCHNH | 9000777 | hydroxymethylimine |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
|
G2 | 0.0 a 209.8 b 255.6 c 297.4 d 53.0 e |
|
G3 | 0.0 a 209.3 b 258.7 c 301.2 d 52.6 e |
|
G3B3 | 0.0 a 207.8 b 256.3 c 298.4 d 51.2 e |
|
G4 | NC NC NC NC |
|
CBS-Q | 0.0 a 210.0 b 258.8 c 299.3 d 53.4 e |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 102.4 b 98.3 c 123.8 d 34.5 e |
0.0 a 223.5 b 308.0 c 347.2 d 72.3 e |
0.0 a 223.5 b 308.0 c 347.2 d 72.3 e |
0.0 a 237.0 b 293.7 c 380.1 d 75.8 e |
0.0 a 234.5 b 261.3 c 318.6 d 77.9 e |
0.0 a 234.2 b 273.3 c 325.4 d 56.3 e |
0.0 a 235.4 b 278.4 c 333.1 d 56.2 e |
0.0 a 239.6 b 266.4 c 326.7 d 67.7 e |
0.0 a 234.0 b 275.5 c 330.5 d 56.1 e |
0.0 a 234.9 b 270.4 c 322.5 d 55.6 e |
0.0 a 78.3 e |
0.0 a 234.1 b 277.2 c 332.2 d 56.7 e |
0.0 a 229.5 b 266.1 c 324.7 d 54.4 e |
0.0 a 235.2 b 276.6 c 328.1 d 54.7 e |
0.0 a 236.6 b 278.2 c 330.3 d 54.6 e |
0.0 a 231.9 b 271.5 c 327.8 d 52.3 e |
0.0 a 236.2 b 277.9 c 328.9 d 54.0 e |
0.0 a 236.8 b 278.4 c 330.5 d 54.4 e |
0.0 a 236.1 b 277.7 c 328.8 d 53.9 e |
density functional | LSDA | NC NC NC |
0.0 a 231.8 b 302.6 c 329.3 d 81.3 e |
NC NC NC |
NC NC NC |
0.0 a 215.5 b 259.5 c 285.0 d 60.5 e |
0.0 a 215.4 b 269.0 c 290.3 d 54.8 e |
0.0 a 216.4 b 275.1 c 299.3 d 55.6 e |
0.0 a 227.4 b 272.1 c 304.4 d 67.3 e |
0.0 a 221.6 b 280.7 c 307.8 d 56.3 e |
0.0 a 215.7 b 270.0 c 287.1 d 54.0 e |
NC NC NC |
0.0 a 213.1 b 266.1 c 293.5 d 54.1 e |
0.0 a 218.1 b 280.4 c 299.7 d 53.4 e |
0.0 a 213.9 b 274.7 c 295.2 d 51.6 e |
0.0 a 217.9 b 281.2 c 299.0 d 52.2 e |
||||
BLYP | 0.0 a 89.6 b 79.7 c 117.8 d 31.0 e |
0.0 a 199.4 b 258.0 c 300.4 d 76.5 e |
0.0 a 199.4 b 258.0 c 300.4 d 76.5 e |
0.0 a 207.2 b 254.4 c 323.4 d 80.1 e |
0.0 a 197.8 b 230.0 c 280.2 d 59.6 e |
0.0 a 198.7 b 240.4 c 286.4 d 55.2 e |
0.0 a 200.0 b 248.9 c 296.9 d 55.8 e |
0.0 a 208.2 b 242.6 c 299.4 d 66.2 e |
0.0 a 203.0 b 250.4 c 302.5 d 56.4 e |
0.0 a 200.5 b 243.2 c 286.0 d 54.5 e |
0.0 a 204.6 b 256.2 c 306.4 d 57.6 e |
0.0 a 196.7 b 238.2 c 290.5 d 54.8 e |
0.0 a 202.6 b 254.0 c 298.8 d 54.6 e |
0.0 a 198.2 b 249.8 c 293.9 d 71.7 e |
0.0 a 202.4 b 256.0 c 298.8 d 72.5 e |
|||||
B1B95 | 0.0 a 104.8 b 97.4 c 118.9 d 35.5 e |
0.0 a 218.4 b 285.7 c 314.1 d 78.1 e |
0.0 a 218.4 b 285.7 c 314.1 d 78.1 e |
0.0 a 227.0 b 277.6 c 339.1 d 81.3 e |
0.0 a 214.7 b 247.9 c 280.1 d 60.2 e |
0.0 a 214.7 b 247.9 c 280.1 d 60.2 e |
0.0 a 215.9 b 264.6 c 294.7 d 54.7 e |
0.0 a 223.7 b 257.1 c 294.2 d 65.9 e |
0.0 a 218.2 b 265.8 c 297.8 d 54.9 e |
0.0 a 215.1 b 258.5 c 283.0 d 53.1 e |
0.0 a 219.3 b 269.3 c 301.5 d 56.3 e |
0.0 a 212.4 b 254.8 c 288.3 d 53.5 e |
0.0 a 216.6 b 266.7 c 291.6 d 52.8 e |
0.0 a 213.5 b 262.9 c 290.6 d 50.8 e |
0.0 a 217.1 b 268.4 c 291.9 d 52.0 e |
|||||
B3LYP | 0.0 a 97.5 b 90.3 c 121.1 d 33.6 e |
0.0 a 210.8 b 276.6 c 315.9 d 77.6 e |
0.0 a 210.8 b 276.6 c 315.9 d 77.6 e |
0.0 a 219.4 b 269.9 c 340.0 d 80.7 e |
0.0 a 209.8 b 243.4 c 290.3 d 61.0 e |
0.0 a 209.6 b 253.3 c 295.8 d 55.2 e |
0.0 a 211.2 b 261.2 c 305.9 d 55.8 e |
0.0 a 218.8 b 254.2 c 306.7 d 66.6 e |
0.0 a 213.4 b 262.5 c 310.2 d 56.2 e |
0.0 a 210.9 b 254.9 c 294.8 d 54.4 e |
0.0 a 75.0 e |
0.0 a 215.0 b 267.3 c 314.0 d 57.4 e |
0.0 a 207.1 b 250.3 c 298.8 d 54.9 e |
0.0 a 213.2 b 265.3 c 306.5 d 54.4 e |
0.0 a 214.5 b 267.4 c 308.3 d 54.0 e |
0.0 a 209.0 b 260.8 c 302.7 d 52.1 e |
0.0 a 213.5 b 267.2 c 306.8 d 53.3 e |
0.0 a 214.2 b 267.6 c 308.3 d 53.5 e |
||
B3LYPultrafine | NC NC NC NC |
0.0 a 209.8 b 243.4 c 290.3 d 61.0 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 207.1 b 250.3 c 298.8 d 54.9 e |
0.0 a 213.3 b 265.3 c 306.5 d 54.4 e |
0.0 a 209.0 b 260.8 c 302.8 d 52.1 e |
0.0 a 213.6 b 267.2 c 306.8 d 53.3 e |
||||||||||
B3PW91 | 0.0 a 103.4 b 93.8 c 121.6 d 36.1 e |
0.0 a 218.1 b 284.2 c 316.7 d 79.5 e |
0.0 a 218.1 b 284.2 c 316.7 d 79.5 e |
0.0 a 225.9 b 275.5 c 340.2 d 82.7 e |
0.0 a 213.8 b 246.8 c 285.0 d 61.9 e |
0.0 a 213.7 b 257.2 c 290.8 d 56.0 e |
0.0 a 214.8 b 263.4 c 299.0 d 56.4 e |
0.0 a 223.3 b 257.0 c 299.5 d 67.7 e |
0.0 a 217.7 b 265.6 c 303.1 d 56.6 e |
0.0 a 214.1 b 257.5 c 287.9 d 54.7 e |
0.0 a 218.4 b 268.6 c 305.9 d 57.8 e |
0.0 a 211.2 b 253.2 c 292.3 d 55.2 e |
0.0 a 216.1 b 266.5 c 297.4 d 54.4 e |
0.0 a 212.3 b 261.3 c 294.3 d 73.5 e |
0.0 a 216.4 b 267.9 c 297.4 d 74.2 e |
|||||
mPW1PW91 | 0.0 a 104.4 b 95.5 c 120.5 d 36.0 e |
0.0 a 220.0 b 287.8 c 318.0 d 79.2 e |
0.0 a 220.0 b 287.8 c 318.0 d 79.2 e |
0.0 a 228.0 b 278.1 c 342.0 d 82.5 e |
0.0 a 215.8 b 248.7 c 285.0 d 61.8 e |
0.0 a 215.7 b 259.3 c 291.1 d 55.8 e |
0.0 a 217.0 b 265.5 c 299.6 d 56.4 e |
0.0 a 225.2 b 258.4 c 299.1 d 67.7 e |
0.0 a 219.6 b 267.2 c 302.8 d 56.5 e |
0.0 a 216.0 b 259.3 c 287.8 d 54.4 e |
0.0 a 220.2 b 270.1 c 305.8 d 57.7 e |
0.0 a 213.3 b 255.2 c 292.6 d 55.1 e |
0.0 a 218.0 b 268.0 c 297.2 d 54.3 e |
0.0 a 214.3 b 263.0 c 294.6 d 52.5 e |
0.0 a 218.4 b 269.6 c 297.4 d 53.4 e |
|||||
M06-2X | 0.0 a 102.4 b 97.5 c 115.2 d 33.4 e |
0.0 a 216.0 b 290.4 c 313.2 d 72.0 e |
0.0 a 216.0 b 290.4 c 313.2 d 72.0 e |
0.0 a 223.8 b 280.8 c 341.7 d 75.1 e |
0.0 a 209.7 b 246.6 c 277.5 d 53.6 e |
0.0 a 209.1 b 256.4 c 283.1 d 47.5 e |
0.0 a 210.6 b 262.7 c 292.1 d 48.4 e |
0.0 a 219.7 b 257.5 c 291.4 d 59.8 e |
0.0 a 213.9 b 265.9 c 294.9 d 48.6 e |
0.0 a 210.9 b 257.8 c 281.0 d 46.9 e |
0.0 a 269.5 c |
0.0 a 214.6 b 269.1 c 298.1 d 49.5 e |
0.0 a 206.5 b 254.2 c 285.0 d 45.9 e |
0.0 a 213.8 b 268.1 c 290.4 d 46.1 e |
0.0 a 208.8 b 262.4 c 288.9 d 44.4 e |
0.0 a 214.5 b 269.4 c 291.1 d 45.4 e |
||||
PBEPBE | 0.0 a 99.0 b 88.5 c 119.9 d 33.7 e |
0.0 a 210.1 b 269.0 c 302.1 d 78.7 e |
0.0 a 210.1 b 269.0 c 302.1 d 78.7 e |
0.0 a 217.8 b 263.0 c 326.1 d 82.8 e |
0.0 a 205.4 b 235.8 c 275.3 d 61.7 e |
0.0 a 205.1 b 245.7 c 280.7 d 55.8 e |
0.0 a 206.3 b 252.6 c 290.2 d 56.6 e |
0.0 a 215.1 b 246.4 c 291.5 d 67.4 e |
0.0 a 209.7 b 254.9 c 294.9 d 56.8 e |
0.0 a 205.5 b 246.8 c 277.6 d 54.5 e |
0.0 a 75.1 e |
0.0 a 210.9 b 259.7 c 298.7 d 58.2 e |
0.0 a 203.4 b 243.0 c 283.9 d 55.4 e |
0.0 a 207.7 b 256.8 c 288.7 d 54.5 e |
0.0 a 203.8 b 251.7 c 285.3 d 52.7 e |
0.0 a 207.7 b 258.6 c 288.7 d 53.4 e |
||||
PBEPBEultrafine | NC NC NC NC |
0.0 a 205.4 b 235.8 c 275.3 d 61.6 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 203.4 b 243.0 c 284.0 d 55.4 e |
0.0 a 207.7 b 256.8 c 288.7 d 54.5 e |
0.0 a 203.7 b 251.7 c 285.3 d 52.7 e |
0.0 a 207.8 b 258.6 c 288.7 d 53.4 e |
||||||||||
PBE1PBE | 0.0 a 105.0 b 96.1 c 119.8 d 35.9 e |
0.0 a 220.4 b 287.5 c 316.7 d 79.2 e |
0.0 a 220.4 b 287.5 c 316.7 d 79.2 e |
0.0 a 228.9 b 278.2 c 342.0 d 82.7 e |
0.0 a 215.9 b 248.0 c 283.4 d 61.8 e |
0.0 a 215.9 b 248.0 c 283.4 d 61.8 e |
0.0 a 217.0 b 264.9 c 298.1 d 56.3 e |
0.0 a 225.1 b 257.4 c 297.3 d 67.6 e |
0.0 a 219.5 b 266.4 c 301.1 d 56.3 e |
0.0 a 215.9 b 258.4 c 285.7 d 54.2 e |
0.0 a 220.3 b 269.9 c 304.5 d 57.6 e |
0.0 a 213.5 b 254.9 c 291.4 d 55.0 e |
0.0 a 217.8 b 267.5 c 295.2 d 54.0 e |
0.0 a 214.2 b 262.3 c 293.0 d 52.2 e |
0.0 a 218.2 b 269.2 c 295.5 d 53.1 e |
|||||
HSEh1PBE | 0.0 a 104.4 b 95.5 c 120.3 d 35.5 e |
0.0 a 220.8 b 287.8 c 319.0 d 79.5 e |
0.0 a 220.8 b 287.8 c 319.0 d 79.5 e |
0.0 a 228.5 b 278.0 c 343.0 d 82.6 e |
0.0 a 215.7 b 247.8 c 284.9 d 61.8 e |
0.0 a 215.7 b 258.5 c 291.0 d 55.8 e |
NC NC NC |
0.0 a 224.8 b 257.4 c 299.2 d 67.5 e |
0.0 a 219.3 b 266.3 c 302.9 d 56.4 e |
0.0 a 216.0 b 258.5 c 287.8 d 54.6 e |
0.0 a 220.4 b 270.0 c 306.5 d 57.8 e |
0.0 a 213.2 b 254.5 c 292.9 d 55.2 e |
0.0 a 218.0 b 267.5 c 297.4 d 54.4 e |
0.0 a 214.0 b 262.3 c 294.7 d 52.4 e |
0.0 a 218.4 b 269.2 c 297.6 d 53.5 e |
|||||
TPSSh | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 203.7 b 231.9 c 265.1 d 74.2 e |
NC NC NC NC |
0.0 a 205.0 b 248.4 c 279.1 d 71.3 e |
NC NC NC NC |
0.0 a 54.7 e |
NC NC NC NC |
NC NC NC NC |
0.0 a 206.4 b 251.2 c 276.9 d 66.8 e |
NC NC NC NC |
NC NC NC NC |
|||||||
wB97X-D | NC NC NC NC |
NC NC NC NC |
0.0 a 223.1 b 288.0 c 325.6 d 82.4 e |
NC NC NC NC |
0.0 a 216.7 b 248.8 c 288.6 d 62.7 e |
NC NC NC NC |
0.0 a 217.8 b 265.4 c 303.0 d 56.9 e |
NC NC NC NC |
0.0 a 220.2 b 266.9 c 306.3 d 57.5 e |
NC NC NC NC |
0.0 a 221.3 b 269.1 c 309.0 d 58.8 e |
0.0 a 223.0 b 263.9 c 304.2 d 56.9 e |
0.0 a 219.3 b 267.1 c 300.7 d 55.4 e |
NC NC NC NC |
NC NC NC NC |
0.0 a 219.8 b 268.4 c 301.1 d 54.6 e |
NC NC NC NC |
|||
B97D3 | 0.0 a 77.7 e |
0.0 a 56.0 e |
0.0 a 56.3 e |
0.0 a 211.9 b 300.7 d 54.8 e |
0.0 a 57.4 e |
0.0 a 54.5 e |
0.0 a 53.5 e |
0.0 a 258.5 c |
||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 103.6 b 42.7 c 140.7 d 40.3 e |
0.0 a 209.4 b 252.0 c 314.7 d 74.8 e |
0.0 a 209.4 b 252.0 c 314.7 d 74.8 e |
0.0 a 216.1 b 256.1 c 339.0 d 76.2 e |
0.0 a 217.9 b 248.9 c 291.1 d 58.6 e |
0.0 a 217.7 b 256.9 c 294.8 d 53.6 e |
0.0 a 217.9 b 265.6 c 303.6 d 54.1 e |
0.0 a 227.5 b 252.8 c 303.6 d 65.9 e |
0.0 a 218.5 b 260.6 c 303.8 d 49.4 e |
NC NC NC NC |
0.0 a 217.5 b 264.2 c 306.3 d 51.2 e |
0.0 a 214.7 b 251.2 c 298.1 d 49.9 e |
0.0 a 220.9 b 271.5 c 297.9 d 49.9 e |
0.0 a 223.4 b 276.7 c 301.3 d 50.1 e |
0.0 a 217.5 b 265.8 c 299.6 d 49.3 e |
0.0 a 221.5 b 274.2 c 298.3 d 49.7 e |
0.0 a 223.0 b 277.2 c 301.1 d 49.8 e |
||
MP2=FULL | 0.0 a 103.6 b 42.6 c 140.7 d 40.3 e |
0.0 a 209.5 b 252.2 c 314.9 d 74.8 e |
0.0 a 209.5 b 252.2 c 314.9 d 74.8 e |
0.0 a 216.1 b 256.2 c 339.0 d 76.2 e |
0.0 a 218.8 b 250.1 c 292.0 d 58.9 e |
NC NC NC NC |
0.0 a 219.0 b 266.7 c 304.6 d 54.7 e |
0.0 a 228.5 b 254.0 c 304.5 d 66.3 e |
0.0 a 219.6 b 261.9 c 304.7 d 49.9 e |
0.0 a 227.1 b 266.3 c 295.9 d 54.7 e |
0.0 a 218.1 b 265.1 c 306.8 d 51.5 e |
0.0 a 215.3 b 251.9 c 298.7 d 50.3 e |
0.0 a 223.3 b 274.1 c 299.8 d 50.7 e |
0.0 a 225.3 b 279.1 c 303.5 d 50.9 e |
0.0 a 218.5 b 266.6 c 300.0 d 49.6 e |
0.0 a 224.0 b 275.8 c 299.9 d 50.7 e |
0.0 a 225.0 b 303.2 d 50.6 e |
|||
MP3 | 0.0 a 203.2 b 243.5 c 282.9 d 50.2 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
|||||||||||||||
MP3=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
||||||
MP4 | 0.0 a 197.0 b 242.7 c 301.0 d 72.8 e |
0.0 a 206.5 b 231.7 c 284.2 d 57.0 e |
0.0 a 207.3 b 241.4 c 295.0 d 49.1 e |
0.0 a 205.3 b 244.5 c 296.1 d 50.8 e |
0.0 a 204.0 b 233.4 c 290.3 d 49.7 e |
0.0 a 210.0 b 252.4 c 290.1 d 48.9 e |
NC NC NC NC |
NC NC NC NC |
||||||||||||
MP4=FULL | 0.0 a 197.2 b 243.0 c 301.2 d 72.9 e |
0.0 a 207.7 b 233.2 c 285.4 d 57.5 e |
0.0 a 208.6 b 242.9 c 296.1 d 49.6 e |
0.0 a 204.7 b 234.2 c 291.0 d 50.0 e |
0.0 a 213.6 b 256.3 c 293.2 d 50.8 e |
0.0 a 207.5 b 248.4 c 291.1 d 49.9 e |
0.0 a 214.2 b 258.0 c 292.6 d 51.3 e |
|||||||||||||
B2PLYP | 0.0 a 100.9 b 73.8 c 128.8 d 43.3 e |
0.0 a 212.0 b 269.4 c 316.8 d 86.6 e |
0.0 a 212.0 b 269.4 c 316.8 d 86.6 e |
0.0 a 220.2 b 265.7 c 341.5 d 93.1 e |
0.0 a 214.0 b 244.7 c 292.3 d 74.0 e |
0.0 a 214.1 b 254.6 c 297.7 d 68.3 e |
0.0 a 215.0 b 262.6 c 307.1 d 71.5 e |
0.0 a 223.7 b 253.6 c 307.8 d 82.1 e |
0.0 a 217.2 b 262.1 c 310.3 d 68.5 e |
0.0 a 216.1 b 256.9 c 296.0 d 66.5 e |
0.0 a 217.8 b 266.6 c 313.5 d 71.8 e |
0.0 a 210.7 b 249.8 c 300.1 d 64.5 e |
0.0 a 216.6 b 266.3 c 304.7 d 66.1 e |
0.0 a 212.7 b 261.5 c 302.9 d 65.2 e |
0.0 a 216.9 b 268.4 c 304.9 d 66.3 e |
|||||
B2PLYP=FULL | 0.0 a 100.9 b 73.8 c 128.8 d 43.4 e |
0.0 a 212.1 b 269.5 c 316.9 d 86.6 e |
0.0 a 212.1 b 269.5 c 316.9 d 86.6 e |
0.0 a 220.3 b 265.8 c 341.6 d 93.2 e |
0.0 a 214.4 b 245.2 c 292.7 d 74.3 e |
0.0 a 214.4 b 254.9 c 298.0 d 68.4 e |
0.0 a 215.2 b 262.9 c 307.4 d 71.7 e |
0.0 a 223.9 b 253.9 c 308.0 d 82.1 e |
0.0 a 217.4 b 262.4 c 310.5 d 68.6 e |
0.0 a 217.2 b 257.6 c 296.6 d 67.0 e |
0.0 a 217.9 b 266.9 c 313.6 d 71.9 e |
0.0 a 210.9 b 250.1 c 300.3 d 64.6 e |
0.0 a 217.3 b 267.0 c 305.3 d 66.4 e |
0.0 a 213.0 b 261.7 c 303.0 d 65.3 e |
0.0 a 217.5 b 268.8 c 305.3 d 66.6 e |
|||||
B2PLYP=FULLultrafine | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||||
Configuration interaction | CID | 0.0 a 198.4 b 268.5 c 312.5 d 66.6 e |
0.0 a 198.4 b 268.5 c 312.5 d 66.6 e |
0.0 a 209.8 b 265.6 c 343.1 d 68.9 e |
0.0 a 216.1 b 250.7 c 294.2 d 56.4 e |
0.0 a 224.2 b 253.2 c 303.9 d 63.1 e |
||||||||||||||
CISD | 0.0 a 200.5 b 268.7 c 313.2 d 68.4 e |
0.0 a 200.5 b 268.7 c 313.2 d 68.4 e |
0.0 a 211.4 b 265.2 c 343.3 d 70.7 e |
0.0 a 216.8 b 249.8 c 294.8 d 57.3 e |
0.0 a 225.0 b 252.3 c 304.7 d 64.0 e |
|||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 188.0 b 250.6 c 300.2 d 66.5 e |
0.0 a 188.0 b 250.6 c 300.2 d 66.5 e |
0.0 a 198.4 b 251.8 c 330.0 d 68.7 e |
0.0 a 204.6 b 237.8 c 286.6 d 54.0 e |
0.0 a 204.7 b 245.5 c 290.1 d 49.8 e |
0.0 a 205.3 b 252.8 c 298.5 d 50.4 e |
0.0 a 213.5 b 239.2 c 297.0 d 61.3 e |
0.0 a 205.7 b 246.3 c 297.3 d 46.9 e |
0.0 a 211.6 b 251.0 c 291.0 d 49.7 e |
0.0 a 204.0 b 249.0 c 298.7 d 48.3 e |
0.0 a 201.9 b 237.8 c 292.2 d 47.4 e |
0.0 a 210.5 b 257.8 c 295.5 d 47.3 e |
0.0 a 205.4 b 250.6 c 295.3 d 47.2 e |
NC NC NC NC |
|||||
QCISD(T) | 0.0 a 199.2 b 231.0 c 280.5 d 52.4 e |
NC NC NC NC |
0.0 a 199.1 b 243.9 c 293.4 d 46.6 e |
0.0 a 197.3 b 232.1 c 287.0 d 45.6 e |
0.0 a 204.9 b 252.5 c 289.1 d 45.3 e |
NC NC NC NC |
0.0 a 206.2 b 255.6 c 289.9 d 46.1 e |
|||||||||||||
QCISD(T)=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
|||||||||||||
Coupled Cluster | CCD | 0.0 a 183.4 b 250.7 c 298.0 d 62.2 e |
0.0 a 183.4 b 250.7 c 298.0 d 62.2 e |
0.0 a 194.6 b 252.1 c 328.7 d 64.1 e |
0.0 a 202.0 b 238.4 c 283.0 d 51.1 e |
0.0 a 202.0 b 245.7 c 286.6 d 46.7 e |
0.0 a 203.4 b 253.6 c 295.7 d 47.5 e |
0.0 a 210.7 b 240.0 c 293.2 d 58.3 e |
0.0 a 202.8 b 246.7 c 293.6 d 43.9 e |
0.0 a 209.6 b 251.9 c 288.6 d 47.2 e |
0.0 a 201.7 b 249.4 c 295.8 d 45.4 e |
0.0 a 198.7 b 237.6 c 288.4 d 44.2 e |
0.0 a 208.9 b 259.3 c 293.4 d 45.0 e |
0.0 a 203.7 b 251.4 c 293.8 d 44.4 e |
0.0 a 211.0 b 262.4 c 295.0 d 46.0 e |
|||||
CCSD | 0.0 a 202.7 b 237.0 c 284.4 d 52.2 e |
0.0 a 210.0 b 250.3 c 289.4 d 71.0 e |
0.0 a 202.4 b 248.2 c 296.9 d 46.7 e |
0.0 a 200.1 b 236.8 c 290.0 d 45.7 e |
0.0 a 209.1 b 257.4 c 294.0 d 45.9 e |
0.0 a 47.3 e |
0.0 a 204.0 b 249.6 c 293.9 d 45.7 e |
NC NC NC NC |
||||||||||||
CCSD=FULL | 0.0 a 204.0 b 238.6 c 285.5 d 52.8 e |
NC NC NC NC |
0.0 a 203.2 b 249.4 c 297.6 d 47.0 e |
0.0 a 200.8 b 237.5 c 290.8 d 46.1 e |
0.0 a 212.5 b 261.0 c 296.9 d 47.6 e |
0.0 a 204.9 b 250.5 c 294.2 d 45.9 e |
0.0 a 213.4 b 261.9 c 296.8 d 47.8 e |
|||||||||||||
CCSD(T) | 0.0 a 198.6 b 230.3 c 279.8 d 51.9 e |
NC NC NC NC |
NC NC NC NC |
0.0 a 198.6 b 243.3 c 292.8 d 46.1 e |
0.0 a 196.7 b 231.4 c 286.2 d 45.1 e |
0.0 a 204.4 b 252.1 c 288.6 d 44.8 e |
NC NC |
NC NC NC NC |
NC NC NC NC |
|||||||||||
CCSD(T)=FULL | 0.0 a 199.8 b 231.9 c 281.0 d 52.4 e |
0.0 a 199.3 b 244.4 c 293.5 d 46.4 e |
0.0 a 197.4 b 232.2 c 286.9 d 45.5 e |
0.0 a 208.3 b 292.0 d 46.9 e |
NC NC |
0.0 a 201.3 b 246.2 c 289.5 d 45.5 e |
0.0 a 208.9 b 291.8 d 47.1 e |
|||||||||||||
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 | 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 218.4 b 277.7 c 357.0 d 71.5 e |
0.0 a 226.9 b 260.8 c 305.1 d 58.8 e |
0.0 a 220.3 b 278.1 c 354.6 d 72.3 e |
0.0 a 227.9 b 260.7 c 312.2 d 58.2 e |
0.0 a 224.4 b 283.6 c 365.6 d 72.0 e |
0.0 a 224.7 b 283.8 c 365.4 d 72.1 e |
0.0 a 236.6 b 278.7 c 330.5 d 54.5 e |
||
density functional | B3LYP | 0.0 a 202.5 b 260.1 c 314.2 d 73.9 e |
0.0 a 202.8 b 247.8 c 277.1 d 55.5 e |
0.0 a 202.6 b 257.6 c 316.2 d 76.2 e |
0.0 a 203.7 b 245.3 c 285.6 d 57.1 e |
0.0 a 210.1 b 267.2 c 327.8 d 76.2 e |
0.0 a 210.4 b 267.3 c 327.8 d 76.5 e |
0.0 a 214.6 b 308.7 d 54.2 e |
||
PBEPBE | 0.0 a 209.0 b 290.8 d 54.4 e |
|||||||||
wB97X-D | -87062.1 b -87010.8 c -86954.3 d -87161.8 e |
-87204.9 b -87166.0 c -87141.9 d -87330.3 e |
-87080.9 b -87031.3 c -86972.6 d -87180.9 e |
-87228.2 b -87191.6 c -87157.4 d -87354.2 e |
NC NC NC NC |
NC NC NC NC |
||||
Moller Plesset perturbation | MP2 | 0.0 a 199.3 b 243.0 c 315.7 d 71.9 e |
0.0 a 211.4 b 250.2 c 276.4 d 55.9 e |
0.0 a 199.0 b 244.7 c 315.7 d 72.6 e |
0.0 a 209.4 b 247.4 c 282.9 d 54.8 e |
0.0 a 206.2 b 253.8 c 328.6 d 73.2 e |
0.0 a 205.9 b 253.5 c 327.9 d 73.1 e |
0.0 a 222.5 b 299.9 d 49.8 e |