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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 | 0.0 | ![]() |
b | NH2CH2CH2COOH | 107959 | β–alanine | 22.3 | ![]() |
c | CH3CH(NH2)COOH | 56417 | Alanine | 31.6 | ![]() |
d | CH3NHCH2COOH | 107971 | Sarcosine | 79.1 | ![]() |
e | CH3CH(CH3)ONO | 541424 | Isopropyl nitrite | 312.8 | ![]() |
f | C3H7ONO | 543679 | Propyl nitrite | 327.5 | ![]() |
semi-empirical | AM1 | 0.0 a 211.7 e |
---|---|---|
PM3 | 0.0 a -29.0 b -29.9 c -13.9 d 301.7 e 302.5 f |
|
MNDOd | 0.0 a 204.5 e |
|
composite | G1 | 0.0 a 4.0 b -2.3 c 35.8 d 267.3 e 585.8 f |
G2MP2 | 0.0 a 1.4 b -5.2 c 34.1 d 269.4 e 587.1 f |
|
G2 | 0.0 a 2.1 b -4.4 c 34.8 d 270.1 e 541.1 f |
|
G3 | 0.0 a 1.5 b -5.1 c 35.6 d 272.0 e 543.0 f |
|
G3B3 | 0.0 a -0.6 b -6.5 c 33.7 d 270.5 e 519.7 f |
|
G3MP2 | 0.0 a 0.1 b -6.5 c 34.4 d 270.2 e 587.6 f |
|
G4 | 0.0 a 0.4 b 151.4 c 34.0 d 269.0 e 516.5 f |
|
CBS-Q | NC NC NC NC |
|
molecular mechanics | MM3 | 0.0 a 291.1 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 107.7 e 447.4 f |
0.0 a 27.7 b 27.0 c 65.4 d 383.8 e 693.7 f |
0.0 a 27.7 b 27.0 c 65.4 d 383.8 e 693.7 f |
0.0 a 18.0 b 16.0 c 56.5 d 359.9 e 674.0 f |
0.0 a 23.8 b 20.9 c 48.3 d 321.6 e 635.4 f |
0.0 a 13.4 b 9.9 c 43.1 d 333.8 e 646.3 f |
0.0 a 10.8 b 7.9 c 41.6 d 335.1 e 647.0 f |
0.0 a 24.6 b 21.6 c 51.2 d 325.3 e 636.4 f |
0.0 a 11.7 b 7.8 c 41.9 d 335.2 e 645.2 f |
0.0 a 18.0 b 14.0 c 45.8 d 331.4 e 641.9 f |
0.0 a 18.0 b 14.4 c 46.7 d 339.3 e |
0.0 a 11.8 b 9.2 c 42.9 d 332.5 e 346.4 f |
0.0 a 10.8 b 6.7 c 39.7 d 327.3 e 637.3 f |
0.0 a 17.5 b 14.0 c 46.8 d 334.6 e 644.2 f |
0.0 a 7.5 b 4.5 c 39.7 d 326.7 e 341.5 f |
0.0 a 335.8 e |
0.0 a 17.5 b 14.0 c 46.8 d 334.6 e |
0.0 a 17.3 b 14.0 c 46.6 d 349.1 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 NC |
NC |
|||
BLYP | 0.0 a 25.8 e 324.3 f |
0.0 a 8.2 b 8.8 c 40.5 d 233.7 e 513.1 f |
NC NC NC NC |
0.0 a 12.5 b 15.3 c 44.7 d 232.8 e 514.8 f |
0.0 a 14.9 b 13.8 c 37.5 d 222.0 e 503.0 f |
0.0 a 5.7 b 4.2 c 33.4 d 231.4 e 511.7 f |
0.0 a 0.3 b 0.6 c 31.4 d 240.3 e 520.4 f |
NC NC NC NC |
0.0 a 1.5 b -0.1 c 32.7 d 241.9 e 520.2 f |
0.0 a 7.3 b 6.2 c 34.3 d 237.5 e 516.0 f |
NC |
0.0 a -0.2 b -1.4 c 29.2 d 226.9 e 503.3 f |
0.0 a 5.7 b 36.1 d 246.3 e 524.8 f |
0.0 a -3.1 b -2.4 c 30.9 d 240.6 e |
0.0 a 5.7 b 36.1 d 246.3 e |
||||
B1B95 | 0.0 a 65.1 e 385.4 f |
0.0 a 5.2 b 5.0 c 44.4 d 296.2 e 607.1 f |
0.0 a 5.2 b 5.0 c 44.4 d 296.2 e 607.1 f |
0.0 a 6.0 b 7.1 c 42.4 d 288.6 e 605.3 f |
0.0 a -0.8 b -3.7 c 25.4 d 268.1 e 561.7 f |
0.0 a 2.3 b -1.3 c 33.6 d 274.5 e 609.3 f |
0.0 a -1.7 b -4.1 c 31.9 d 279.5 e 589.6 f |
0.0 a 11.0 b 8.4 c 41.5 d 275.1 e 584.2 f |
0.0 a -0.8 b -4.6 c 32.8 d 284.3 e 592.9 f |
0.0 a -0.9 b -5.1 c 29.5 d 278.3 e 584.9 f |
NC |
0.0 a -2.0 b -5.8 c 29.6 d 270.6 e 576.1 f |
0.0 a -12.7 c 23.2 d 288.8 e 579.6 f |
0.0 a -17.5 b -19.6 c 18.1 d 282.4 e 296.4 f |
0.0 a -12.7 c 23.2 d 288.8 e |
||||
B3LYP | 0.0 a 57.6 e 367.1 f |
0.0 a 9.0 b 11.0 c 46.3 d 284.1 e 572.8 f |
0.0 a 9.0 b 11.0 c 46.3 d 284.1 e 572.8 f |
0.0 a 10.1 b 12.8 c 45.5 d 278.5 e 570.3 f |
0.0 a 14.2 b 13.1 c 39.3 d 258.0 e 549.1 f |
0.0 a 4.6 b 3.1 c 35.0 d 268.0 e 558.3 f |
0.0 a 0.0 b -0.3 c 33.1 d 274.5 e 564.8 f |
0.0 a 12.6 b 11.9 c 42.5 d 269.5 e 558.2 f |
0.0 a 1.1 b -0.8 c 34.2 d 278.2 e 566.4 f |
0.0 a 7.5 b 152.5 c 36.6 d 272.1 e 560.7 f |
0.0 a 286.5 e |
0.0 a 0.6 b -0.0 c 34.3 d 278.7 e 568.5 f |
0.0 a -0.5 b -2.0 c 31.0 d 263.2 e 549.8 f |
0.0 a 5.8 b 4.5 c 38.0 d 280.7 e 569.0 f |
0.0 a -3.1 b -3.0 c 32.3 d 273.5 e 287.9 f |
0.0 a 5.1 b 4.1 c 37.8 d 283.1 e 571.4 f |
0.0 a 5.8 b 4.5 c 38.0 d 280.7 e |
||
B3LYPultrafine | 0.0 a 14.2 b 13.1 c 39.3 d 257.9 e 549.1 f |
NC NC |
0.0 a 5.0 b 4.1 c 37.7 d 283.0 e 571.4 f |
||||||||||||||||
B3PW91 | 0.0 a 56.8 e 368.6 f |
0.0 a 0.1 b 2.2 c 37.2 d 290.3 e 580.1 f |
0.0 a 0.1 b 2.2 c 37.2 d 290.3 e 580.1 f |
0.0 a 3.0 b 6.1 c 41.4 d 283.0 e 576.0 f |
0.0 a 8.7 b 7.7 c 36.2 d 259.5 e 551.6 f |
0.0 a -1.2 b -2.7 c 31.6 d 269.9 e 561.3 f |
0.0 a -5.1 b -5.6 c 29.7 d 274.8 e 566.1 f |
0.0 a 8.1 b 7.4 c 39.9 d 271.0 e 560.5 f |
0.0 a -3.9 b -5.9 c 30.9 d 280.2 e 569.3 f |
0.0 a 2.3 b 0.5 c 33.6 d 273.2 e 562.7 f |
NC |
0.0 a -5.1 b -6.9 c 27.8 d 265.2 e 553.3 f |
0.0 a 0.7 b -0.8 c 34.7 d 280.7 e 569.6 f |
0.0 a -7.3 b -7.6 c 29.2 d 273.2 e |
0.0 a 0.7 b -0.8 c 34.7 d 280.7 e |
||||
mPW1PW91 | 0.0 a 63.4 e |
0.0 a -6.7 b -4.4 c 31.4 d 300.7 e 586.4 f |
0.0 a -0.8 b 1.6 c 37.4 d 300.6 e 592.3 f |
0.0 a 1.6 b 4.7 c 41.0 d 291.1 e 586.3 f |
0.0 a 2.4 b 1.3 c 30.9 d 265.6 e 554.3 f |
0.0 a -7.6 b -9.2 c 26.3 d 276.2 e 564.2 f |
0.0 a -11.4 b -12.0 c 24.4 d 280.7 e 568.8 f |
0.0 a 2.2 b 1.4 c 34.7 d 276.6 e 562.9 f |
0.0 a -4.6 b -6.8 c 31.1 d 285.9 e 577.3 f |
0.0 a 1.6 b -0.3 c 33.8 d 279.0 e 570.6 f |
NC |
0.0 a -11.3 b -13.3 c 22.4 d 271.6 e 556.3 f |
0.0 a 0.1 b -1.5 c 34.9 d 286.1 e 577.2 f |
0.0 a -8.0 b -8.4 c 29.3 d 278.7 e 293.1 f |
0.0 a 0.1 b -1.5 c 34.9 d 286.1 e |
||||
M06-2X | NC |
NC |
0.0 a 2.8 b 6.8 c 39.3 d 331.2 e 620.9 f |
NC |
0.0 a 10.2 b 7.5 c 38.7 d 280.0 e 294.3 f |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
PBEPBE | 0.0 a 29.1 e 331.1 f |
0.0 a -5.0 b -4.9 c 28.5 d 244.3 e 524.9 f |
0.0 a -4.9 c 28.5 d 244.3 e 524.9 f |
0.0 a 1.1 b 4.3 c 38.0 d 241.4 e 525.0 f |
0.0 a 6.2 b 5.0 c 33.0 d 225.9 e 508.4 f |
0.0 a -3.4 b -5.1 c 28.7 d 236.0 e 517.8 f |
0.0 a -8.3 b -8.5 c 24.5 d 242.8 e 524.6 f |
0.0 a 4.5 b 3.9 c 36.6 d 237.6 e 517.8 f |
0.0 a -6.8 b -8.9 c 28.1 d 246.8 e 526.5 f |
0.0 a 27.4 c 240.7 e 520.7 f |
NC |
0.0 a -7.9 b -9.9 c 24.7 d 232.1 e 510.2 f |
0.0 a -2.8 b -4.4 c 31.3 d 249.3 e 528.8 f |
0.0 a -10.3 b -10.3 c 26.6 d 242.6 e 256.4 f |
0.0 a -2.8 b -4.4 c 31.3 d 249.3 e |
||||
PBEPBEultrafine | 0.0 a 6.2 b 5.0 c 33.0 d 225.8 e |
||||||||||||||||||
PBE1PBE | NC |
NC |
NC |
NC |
0.0 a 6.8 b 5.6 c 35.9 d 263.6 e 558.7 f |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
HSEh1PBE | NC |
0.0 a -0.8 b 1.4 c 37.3 d 299.5 e 592.4 f |
NC |
NC |
0.0 a 7.3 b 36.3 d 263.5 e 277.7 f |
NC |
0.0 a -6.7 b -7.3 c 29.8 d 278.8 e |
NC |
NC |
NC |
NC |
NC |
0.0 a -0.4 b -2.1 c 35.0 d 284.6 e 576.2 f |
NC |
|||||
TPSSh | 0.0 a 15.9 b 15.1 c 38.5 d 238.0 e 527.8 f |
0.0 a 2.4 b 2.5 c 32.1 d 253.4 e 542.4 f |
0.0 a 9.8 b 8.3 c 35.7 d 250.7 e 537.6 f |
0.0 a 8.5 b 7.3 c 37.2 d 258.9 e 545.4 f |
|||||||||||||||
wB97X-D | b c d e f |
0.0 a 6.6 b 4.6 c 35.8 d 267.4 e 562.6 f |
0.0 a -7.2 b -8.6 c 29.5 d 576.9 f |
0.0 a -5.7 b -8.8 c 30.5 d 286.8 e 579.2 f |
0.0 a -6.4 b -8.2 c 30.6 d 285.0 e 578.2 f |
0.0 a -7.2 b -8.6 c 29.5 d 576.9 f |
0.0 a -0.4 b -3.0 c 34.8 d 287.0 e 580.0 f |
0.0 a -1.0 b -3.2 c 34.7 d 288.7 e 581.7 f |
|||||||||||
B97D3 | b c d e f |
0.0 a 6.5 b 5.5 c 33.3 d 229.8 e 513.1 f |
0.0 a -7.5 b -7.6 c 27.1 d 246.2 e 528.8 f |
0.0 a -6.3 b -8.3 c 28.2 d 248.5 e 529.3 f |
0.0 a -2.0 b -3.3 c 31.5 d 258.3 e 539.2 f |
0.0 a -7.0 b -7.6 c 28.3 d 249.2 e 530.4 f |
0.0 a -1.9 b -3.1 c 31.8 d 251.6 e 532.3 f |
0.0 a -2.9 b -3.6 c 31.5 d 254.3 e 535.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 31.2 e 348.2 f |
0.0 a 3.4 b 2.2 c 44.6 d 263.6 e 556.1 f |
0.0 a 3.4 b 2.2 c 44.6 d 263.6 e 556.1 f |
0.0 a -3.2 b -4.9 c 40.6 d 256.0 e 550.8 f |
0.0 a 1.4 b -2.0 c 33.9 d 261.8 e 561.3 f |
0.0 a -6.3 b -10.0 c 30.1 d 269.2 e 568.8 f |
0.0 a -11.7 b 26.9 d 291.3 f |
0.0 a 0.3 b -3.7 c 37.4 d 266.6 e 563.6 f |
0.0 a -17.4 b -21.6 c 23.1 d 275.8 e 570.7 f |
0.0 a -5.7 b -10.3 c 30.7 d 282.0 e 578.6 f |
0.0 a -13.9 b -17.0 c 25.5 d 272.8 e 570.1 f |
0.0 a -15.4 b -19.5 c 21.8 d 266.3 e 558.5 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 NC |
0.0 a 1.7 b -1.8 c 34.2 d 264.0 e 563.9 f |
NC NC NC NC |
NC NC NC NC |
0.0 a 0.1 b -4.0 c 37.5 d 268.1 e 565.6 f |
0.0 a -17.5 b -21.7 c 23.3 d 277.3 e 572.9 f |
NC NC NC NC |
NC |
NC NC NC NC |
NC NC NC NC |
NC |
NC NC NC |
||||
MP3 | 0.0 a 40.4 b 31.3 c 60.1 d 276.3 e 577.5 f |
0.0 a -7.8 c |
|||||||||||||||||
MP3=FULL | 0.0 a 2.8 b -0.6 c 34.8 d 278.4 e 580.1 f |
0.0 a -7.6 b -10.5 c 29.2 d 288.3 e |
|||||||||||||||||
B2PLYP | 0.0 a 10.1 b 7.9 c 37.8 d 256.3 e 271.7 f |
0.0 a 0.8 b -1.5 c 35.5 d 278.8 e |
|||||||||||||||||
Configuration interaction | CID | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC |
NC NC |
||||||||||||
CISD | NC NC NC NC |
NC NC NC NC |
NC NC NC 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 | ||
Quadratic configuration interaction | QCISD | NC NC NC NC |
NC |
NC |
NC NC NC 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 |
NC |
NC |
NC |
NC NC NC NC |
NC |
|||||||
CCSD | NC |
||||||||||||||||||
CCSD(T)=FULL | 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 8.1 b 7.2 c 43.2 d 329.2 e 641.7 f |
0.0 a 42.4 d 317.2 e 629.2 f |
0.0 a 7.0 b 6.3 c 47.8 d 329.4 e 639.7 f |
0.0 a 42.4 d 317.0 e 627.6 f |
0.0 a 10.1 b 8.4 c 50.2 d 341.6 e 655.4 f |
0.0 a 10.1 b 8.4 c 50.4 d 341.5 e 655.3 f |
0.0 a 16.8 b 13.5 c 46.4 d 645.9 f |
||
density functional | B1B95 | 0.0 a -1.4 b 1.9 c 36.6 d 281.1 e |
0.0 a 5.2 b 3.7 c 34.1 d 276.7 e |
|||||||
B3LYP | 0.0 a 0.1 b 5.5 c 37.4 d 261.1 e 550.4 f |
0.0 a 33.9 d 261.9 e 550.5 f |
0.0 a 0.5 b 5.4 c 39.8 d 260.4 e 548.1 f |
0.0 a 34.8 d 260.4 e 548.0 f |
0.0 a 1.8 b 6.1 c 39.9 d 273.2 e 565.1 f |
0.0 a 2.4 b 6.7 c 40.4 d 273.5 e 565.2 f |
0.0 a 5.2 b 4.0 c 37.7 d 282.8 e 571.4 f |
|||
PBEPBE | 0.0 a -3.3 b -4.6 c 31.2 d 251.7 e 531.6 f |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -11.4 b -10.6 c 29.4 d 232.3 e |
0.0 a 29.6 d 259.1 e 557.4 f |
0.0 a -15.6 b -15.2 c 28.1 d 231.7 e 521.6 f |
0.0 a 28.8 d 253.7 e 550.5 f |
0.0 a -9.4 b -9.8 c 31.8 d 248.3 e 541.0 f |
0.0 a -9.8 b -10.1 c 31.6 d 247.2 e 540.0 f |
0.0 a -10.0 b -13.4 c 29.4 d 583.4 f |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 270.0 e |
0.0 a 280.8 e |
0.0 a 280.8 e |
||
MP2FC// B3LYP/6-31G* | 0.0 a 267.6 e |
|||||
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a | 0.0 a 275.6 e |
|||
MP4// MP2/6-31G* | 0.0 a | |||||
Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a | ||||
CCSD(T)// MP2FC/6-31G* | 0.0 a |