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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 | NH2COOC2H5 | 51796 | Urethane | ![]() |
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b | CH3CH(NH2)COOH | 56417 | Alanine | ![]() |
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c | NH2CH2CH2COOH | 107959 | β–alanine | ![]() |
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d | CH3NHCH2COOH | 107971 | Sarcosine | ![]() |
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e | CH3CH(CH3)ONO | 541424 | Isopropyl nitrite | ![]() |
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f | C3H7ONO | 543679 | Propyl nitrite | ![]() |
composite | G1 | 0.0 a -1.4 b 5.5 c 36.5 d |
---|---|---|
G2MP2 | 0.0 a -4.3 b 2.9 c 34.9 d |
|
G3B3 | 0.0 a 288.5 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 107.5 e 118.3 f |
0.0 a 28.1 b 29.9 c 66.4 d 383.1 e 398.3 f |
0.0 a 28.1 b 29.9 c 66.4 d 383.1 e 398.3 f |
0.0 a 16.6 b 19.7 c 56.8 d 359.2 e 376.1 f |
0.0 a 21.7 b 25.3 c 49.0 d 321.2 e 335.5 f |
0.0 a 10.8 b 15.0 c 44.0 d 333.5 e 348.3 f |
0.0 a 8.9 b 12.5 c 42.5 d 334.9 e 349.2 f |
0.0 a 22.5 b 26.1 c 52.0 d 324.9 e 338.2 f |
0.0 a 8.8 b 13.2 c 42.6 d 334.8 e 348.7 f |
0.0 a 14.8 b 19.4 c 46.5 d 330.9 e 345.4 f |
0.0 a 15.3 b 19.6 c 47.5 d 339.1 e |
0.0 a 10.2 b 13.6 c 43.8 d 332.3 e 346.1 f |
0.0 a 7.5 b 12.3 c 40.4 d 326.7 e 340.8 f |
0.0 a 14.8 b 19.0 c 47.5 d 334.2 e 347.6 f |
0.0 a 5.2 b 8.9 c 40.4 d 326.3 e 341.0 f |
0.0 a 335.5 e |
0.0 a 14.8 b 19.0 c 47.5 d 334.2 e |
0.0 a 14.8 b 18.8 c 47.4 d 348.4 f |
density functional | LSDA | 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 |
|||||
BLYP | 0.0 a 25.3 e 37.2 f |
0.0 a 10.8 b 11.2 c 42.2 d 233.1 e 247.2 f |
NC NC NC NC |
0.0 a 16.6 b 15.0 c 46.3 d 231.9 e 247.9 f |
0.0 a 14.7 b 16.7 c 38.5 d 221.0 e 235.1 f |
0.0 a 5.2 b 7.6 c 34.5 d 230.4 e 244.7 f |
0.0 a 1.5 b 2.4 c 32.5 d 239.5 e 254.5 f |
NC NC NC NC |
0.0 a 1.0 b 3.6 c 33.9 d 240.9 e 254.7 f |
0.0 a 7.1 b 9.2 c 35.3 d 236.5 e 250.1 f |
0.0 a -0.4 b 1.7 c 30.3 d 225.8 e 239.1 f |
0.0 a 7.6 c 37.2 d 245.4 e 259.2 f |
0.0 a -1.5 b -0.9 c 32.1 d 239.9 e |
0.0 a 7.6 c 37.2 d 245.4 e |
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B1B95 | 0.0 a 64.4 e 83.8 f |
0.0 a 6.6 b 7.8 c 45.8 d 295.4 e 329.9 f |
0.0 a 6.6 b 7.8 c 45.8 d 295.4 e 329.9 f |
0.0 a 8.1 b 8.1 c 43.5 d 287.4 e 326.2 f |
0.0 a -3.0 b 0.7 c 26.1 d 267.2 e 281.2 f |
0.0 a -0.4 b 4.0 c 34.5 d 273.6 e 329.0 f |
0.0 a -3.1 b 0.2 c 32.9 d 278.8 e 311.4 f |
0.0 a 9.4 b 12.8 c 42.5 d 274.1 e 305.3 f |
0.0 a -3.6 b 1.0 c 33.8 d 283.4 e 315.3 f |
0.0 a -4.3 b 0.7 c 30.3 d 277.4 e 307.0 f |
0.0 a -5.0 b -0.4 c 30.3 d 269.5 e 299.1 f |
0.0 a -11.7 b 24.1 d 288.0 e 302.5 f |
0.0 a -18.7 b -15.6 c 19.2 d 281.8 e 296.2 f |
0.0 a -11.7 b 24.1 d 288.0 e |
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B3LYP | 0.0 a 56.9 e 69.0 f |
0.0 a 12.8 b 11.8 c 47.8 d 283.5 e 297.9 f |
0.0 a 12.8 b 11.8 c 47.8 d 283.5 e 297.9 f |
0.0 a 13.9 b 12.4 c 46.8 d 277.6 e 294.2 f |
0.0 a 14.0 b 16.0 c 40.3 d 257.2 e 271.7 f |
0.0 a 4.1 b 6.6 c 36.0 d 267.2 e 282.1 f |
0.0 a 0.7 b 2.1 c 34.2 d 274.0 e 289.5 f |
0.0 a 13.0 b 14.5 c 43.6 d 268.7 e 282.4 f |
0.0 a 0.4 b 3.1 c 35.3 d 277.5 e 291.9 f |
0.0 a 163.8 b 9.3 c 37.6 d 271.4 e 285.6 f |
0.0 a 285.9 e |
0.0 a 1.3 b 2.9 c 35.7 d 278.3 e 292.9 f |
0.0 a -1.0 b 1.4 c 32.0 d 262.3 e 276.2 f |
0.0 a 5.5 b 7.7 c 39.1 d 280.0 e 294.5 f |
0.0 a -2.0 b -0.9 c 33.5 d 273.1 e 287.7 f |
0.0 a 5.1 b 7.1 c 38.9 d 282.5 e 297.3 f |
0.0 a 5.5 b 7.7 c 39.1 d 280.0 e |
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B3LYPultrafine | 0.0 a 14.0 b 16.0 c 40.3 d 257.1 e 271.8 f |
NC NC |
0.0 a 5.0 b 7.0 c 38.8 d 282.4 e 297.3 f |
||||||||||||||||
B3PW91 | 0.0 a 56.2 e 68.3 f |
0.0 a 3.8 b 2.8 c 39.1 d 289.5 e 304.4 f |
0.0 a 3.8 b 2.8 c 39.1 d 289.5 e 304.4 f |
0.0 a 7.2 b 5.3 c 42.7 d 282.1 e 298.7 f |
0.0 a 8.7 b 10.6 c 37.2 d 258.8 e 273.3 f |
0.0 a -1.6 b 0.9 c 32.7 d 269.3 e 284.2 f |
0.0 a -4.5 b -3.0 c 30.8 d 274.3 e 289.7 f |
0.0 a 8.6 b 10.1 c 41.1 d 270.3 e 283.8 f |
0.0 a -4.7 b -1.8 c 32.1 d 279.6 e 293.9 f |
0.0 a 1.5 b 4.2 c 34.6 d 272.5 e 286.8 f |
0.0 a -5.8 b -3.1 c 28.8 d 264.4 e 278.3 f |
0.0 a 0.3 b 2.7 c 35.8 d 280.1 e 294.5 f |
0.0 a -6.6 b -5.2 c 30.4 d 272.7 e |
0.0 a 0.3 b 2.7 c 35.8 d 280.1 e |
|||||
mPW1PW91 | 0.0 a 62.7 e |
0.0 a -2.8 b -4.0 c 33.3 d 299.9 e 308.6 f |
0.0 a 3.1 b 1.9 c 39.3 d 299.8 e 314.6 f |
0.0 a 5.8 b 4.0 c 42.3 d 290.2 e 306.9 f |
0.0 a 2.2 b 4.2 c 31.8 d 264.8 e 273.8 f |
0.0 a -8.2 b -5.6 c 27.3 d 275.6 e 285.0 f |
0.0 a -10.9 b -9.3 c 25.5 d 280.2 e 290.3 f |
0.0 a 2.5 b 4.2 c 35.9 d 275.9 e 284.1 f |
0.0 a -5.6 b -2.5 c 32.2 d 285.3 e 299.8 f |
0.0 a 0.6 b 3.4 c 34.8 d 278.3 e 292.7 f |
0.0 a -12.3 b -9.4 c 23.4 d 270.8 e 279.2 f |
0.0 a -0.5 b 2.1 c 35.9 d 285.5 e 300.0 f |
0.0 a -7.5 b -5.9 c 30.5 d 278.2 e 293.0 f |
0.0 a -0.5 b 2.1 c 35.9 d 285.5 e |
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M06-2X | 0.0 a 8.2 b 5.2 c 41.2 d 330.7 e 343.5 f |
0.0 a 8.4 b 11.9 c 39.5 d 279.5 e 294.0 f |
|||||||||||||||||
PBEPBE | 0.0 a 28.5 e 40.3 f |
0.0 a -3.0 b -2.1 c 30.7 d 243.6 e 257.8 f |
0.0 a -3.0 b 30.7 d 243.6 e 257.8 f |
0.0 a 5.6 b 3.7 c 39.5 d 240.4 e 256.5 f |
0.0 a 6.0 b 8.1 c 34.1 d 224.9 e 239.0 f |
0.0 a -4.0 b -1.4 c 29.8 d 235.1 e 249.5 f |
0.0 a -7.5 b -6.2 c 25.8 d 242.0 e 257.2 f |
0.0 a 5.1 b 6.5 c 37.8 d 236.7 e 249.9 f |
0.0 a -7.7 b -4.7 c 29.3 d 245.9 e 259.9 f |
0.0 a 27.5 b 239.8 e 253.5 f |
0.0 a -8.8 b -5.9 c 25.8 d 231.0 e 244.4 f |
0.0 a -3.3 b -0.8 c 32.4 d 248.5 e 262.5 f |
0.0 a -9.3 b -8.1 c 27.9 d 241.9 e 256.1 f |
0.0 a -3.3 b -0.8 c 32.4 d 248.5 e |
|||||
PBEPBEultrafine | 0.0 a 6.0 b 8.1 c 34.1 d 224.8 e |
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PBE1PBE | 0.0 a 6.5 b 8.7 c 36.9 d 262.9 e 277.4 f |
||||||||||||||||||
HSEh1PBE | 0.0 a 3.0 b 1.8 c 39.2 d 298.6 e 313.4 f |
0.0 a 9.1 c 37.3 d 262.8 e 277.4 f |
0.0 a -6.2 b -4.6 c 30.9 d 278.3 e 294.0 f |
0.0 a -1.0 b 1.5 c 36.1 d 284.0 e 298.7 f |
|||||||||||||||
TPSSh | 0.0 a 16.0 b 17.8 c 39.5 d 237.1 e 250.9 f |
0.0 a 3.5 b 4.5 c 33.2 d 252.7 e 267.3 f |
0.0 a 9.1 b 11.6 c 36.7 d 249.8 e 263.3 f |
0.0 a 8.3 b 10.4 c 38.3 d 258.0 e 271.7 f |
|||||||||||||||
wB97X-D | NC NC NC NC NC |
0.0 a 5.4 b 8.5 c 36.7 d 266.8 e 281.5 f |
0.0 a -7.6 b -5.1 c 30.8 d 297.8 f |
0.0 a -7.8 b -3.6 c 31.6 d 286.4 e 300.9 f |
0.0 a -6.8 b -4.0 c 32.2 d 285.0 e 299.9 f |
0.0 a -7.6 b -5.1 c 30.8 d 297.8 f |
0.0 a -1.9 b 1.7 c 36.2 d 286.8 e 301.7 f |
0.0 a -2.0 b 1.3 c 36.2 d 288.6 e 303.8 f |
|||||||||||
B97D3 | NC NC NC NC NC |
0.0 a 6.4 b 8.4 c 34.3 d 228.8 e 242.2 f |
0.0 a -6.6 b -5.4 c 28.1 d 245.4 e 259.7 f |
0.0 a -7.1 b -4.3 c 29.3 d 247.6 e 260.8 f |
0.0 a -2.4 b -0.1 c 32.5 d 257.5 e 271.2 f |
0.0 a -6.4 b -4.8 c 29.5 d 248.5 e 261.8 f |
0.0 a -2.1 b 0.0 c 32.8 d 250.7 e 263.9 f |
0.0 a -2.7 b -0.9 c 32.5 d 253.5 e 266.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 30.6 e 42.9 f |
0.0 a 3.7 b 6.0 c 46.0 d 262.7 e 278.9 f |
0.0 a 3.7 b 6.0 c 46.0 d 262.7 e 278.9 f |
0.0 a -3.3 b -0.5 c 41.9 d 255.4 e 275.0 f |
0.0 a -1.2 b 3.1 c 34.6 d 260.8 e 278.8 f |
0.0 a -9.2 b -4.7 c 30.8 d 268.3 e 285.7 f |
0.0 a -10.0 c 27.7 d 290.8 f |
0.0 a -2.9 b 1.9 c 38.1 d 265.5 e 283.0 f |
0.0 a -20.8 b -15.7 c 23.8 d 274.7 e 291.4 f |
0.0 a -9.6 b -4.1 c 31.6 d 281.0 e 298.0 f |
0.0 a -16.3 b -12.1 c 26.3 d 271.8 e 289.7 f |
0.0 a -18.7 b -13.8 c 22.6 d 265.0 e 280.6 f |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
|||
MP2=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a -1.0 b 3.4 c 35.0 d 263.1 e 281.2 f |
NC NC NC NC |
NC NC NC NC |
0.0 a -3.2 b 1.8 c 38.3 d 267.0 e 284.7 f |
0.0 a -20.9 b -15.7 c 24.1 d 276.3 e 293.1 f |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
|||||||
MP3 | 0.0 a 32.0 b 42.0 c 60.8 d 275.5 e 292.5 f |
0.0 a -7.1 b |
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MP3=FULL | 0.0 a 0.2 b 4.3 c 35.5 d 277.7 e 294.9 f |
0.0 a -9.8 b -6.0 c 29.9 d 287.6 e |
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B2PLYP | 0.0 a 8.8 b 11.8 c 38.6 d 255.4 e 271.2 f |
0.0 a -0.6 b 2.6 c 36.4 d 278.0 e |
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B2PLYP=FULLultrafine | NC NC NC NC |
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Configuration interaction | CID | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
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CISD | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
|||||||||||||||
Coupled Cluster | CCD | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
|||||||||||||||
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 | 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 7.8 b 9.8 c 44.1 d 328.5 e 343.9 f |
0.0 a 43.0 d 316.8 e 329.6 f |
0.0 a 7.1 b 8.8 c 48.5 d 328.8 e 344.9 f |
0.0 a 43.1 d 316.4 e 329.8 f |
0.0 a 9.0 b 11.8 c 50.6 d 341.0 e 355.9 f |
0.0 a 9.0 b 11.7 c 50.8 d 340.9 e 355.9 f |
0.0 a 14.4 b 18.4 c 47.2 d 349.2 f |
||
density functional | B1B95 | 0.0 a 2.4 b 0.6 c 37.7 d 280.0 e |
0.0 a 4.4 b 6.9 c 35.0 d 275.7 e |
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B3LYP | 0.0 a 6.3 b 2.5 c 38.6 d 260.2 e 276.4 f |
0.0 a 34.8 d 261.0 e 275.2 f |
0.0 a 6.4 b 2.9 c 41.1 d 259.6 e 276.1 f |
0.0 a 35.7 d 259.5 e 274.0 f |
0.0 a 6.9 b 4.1 c 41.1 d 272.2 e 289.3 f |
0.0 a 7.5 b 4.7 c 41.6 d 272.4 e 289.5 f |
0.0 a 4.9 b 7.1 c 38.8 d 282.2 e 296.8 f |
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PBEPBE | 0.0 a -3.6 b -1.3 c 32.3 d 250.9 e 265.1 f |
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Moller Plesset perturbation | MP2 | 0.0 a -9.3 b -8.9 c 31.2 d 231.8 e |
0.0 a 30.4 d 258.2 e 277.1 f |
0.0 a -13.4 b -12.5 c 30.2 d 231.6 e 252.5 f |
0.0 a 29.5 d 252.5 e 272.0 f |
0.0 a -8.6 b -6.9 c 33.4 d 247.5 e 267.9 f |
0.0 a -8.9 b -7.3 c 33.2 d 246.5 e 267.0 f |
0.0 a -12.7 b -8.4 c 30.2 d 305.3 f |
aug-cc-pVTZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 a -12.4 b -9.0 c 30.1 d |
Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a -7.1 b -4.1 c 32.1 d |
CCSD(T)// MP2FC/6-31G* | 0.0 a -9.9 b -6.6 c 30.4 d |