| |
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 | CCH2 | 2143693 | vinylidene | ![]() |
|
| b | C2H2 | 74862 | Acetylene | 0.0 | ![]() |
| semi-empirical | PM3 | 484.5 a |
|---|---|---|
| MNDOd | 0.0 b |
|
| composite | G1 | 451.1 a 0.0 b |
| G2MP2 | 448.3 a 0.0 b |
|
| G2 | 447.1 a 0.0 b |
|
| G3 | 438.6 a 0.0 b |
|
| G3B3 | 438.1 a 0.0 b |
|
| G3MP2 | 241.8 a 0.0 b |
|
| G4 | 426.2 a 0.0 b |
|
| CBS-Q | 447.1 a 0.0 b |
|
| molecular mechanics | MM3 | 0.0 b |
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 249.7 a 0.0 b |
279.2 a 0.0 b |
279.2 a 0.0 b |
266.5 a 0.0 b |
279.8 a 0.0 b |
280.4 a 0.0 b |
285.8 a 0.0 b |
286.1 a 0.0 b |
291.3 a 0.0 b |
289.4 a 0.0 b |
140.2 a 0.0 b |
0.0 b |
227.8 a 0.0 b |
280.8 a 0.0 b |
296.1 a 0.0 b |
297.1 a 0.0 b |
283.0 a 0.0 b |
296.6 a 0.0 b |
297.1 a 0.0 b |
208.6 a 0.0 b |
0.0 b |
0.0 b |
296.6 a 0.0 b |
||
| ROHF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
| density functional | LSDA | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | 0.0 b |
0.0 b |
399.8 a 0.0 b |
NC | NC | 0.0 b |
NC | 400.7 a 0.0 b |
0.0 b |
||||||
| BLYP | 436.3 a 0.0 b |
434.8 a 0.0 b |
434.8 a 0.0 b |
428.4 a 0.0 b |
422.2 a 0.0 b |
423.5 a 0.0 b |
425.7 a 0.0 b |
431.9 a 0.0 b |
437.0 a 0.0 b |
433.0 a 0.0 b |
0.0 b |
0.0 b |
378.1 a 0.0 b |
423.5 a 0.0 b |
439.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
237.9 a 0.0 b |
0.0 b |
0.0 b |
||||
| B1B95 | 438.7 a 0.0 b |
432.6 a 0.0 b |
432.6 a 0.0 b |
426.9 a 0.0 b |
421.8 a 0.0 b |
421.4 a 0.0 b |
424.7 a 0.0 b |
427.7 a 0.0 b |
432.4 a 0.0 b |
370.1 a 0.0 b |
0.0 b |
0.0 b |
372.9 a 0.0 b |
422.0 a 0.0 b |
434.7 a 0.0 b |
0.0 b |
361.7 a 0.0 b |
373.5 a 0.0 b |
0.0 b |
240.0 a 0.0 b |
0.0 b |
0.0 b |
||||
| B3LYP | 432.4 a 0.0 b |
431.6 a 0.0 b |
431.6 a 0.0 b |
424.7 a 0.0 b |
420.3 a 0.0 b |
421.5 a 0.0 b |
424.1 a 0.0 b |
429.2 a 0.0 b |
434.3 a 0.0 b |
431.0 a 0.0 b |
0.0 b |
0.0 b |
435.9 a 0.0 b |
421.3 a 0.0 b |
436.5 a 0.0 b |
437.3 a 0.0 b |
423.1 a 0.0 b |
436.7 a 0.0 b |
437.0 a 0.0 b |
239.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
420.3 a 0.0 b |
0.0 b |
163.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
359.9 a 0.0 b |
436.5 a 0.0 b |
0.0 b |
361.1 a 0.0 b |
374.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| B3PW91 | 420.0 a 0.0 b |
415.1 a 0.0 b |
415.1 a 0.0 b |
409.6 a 0.0 b |
404.9 a 0.0 b |
406.2 a 0.0 b |
408.1 a 0.0 b |
411.8 a 0.0 b |
416.9 a 0.0 b |
414.5 a 0.0 b |
0.0 b |
0.0 b |
356.7 a 0.0 b |
405.7 a 0.0 b |
418.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
243.0 a 0.0 b |
0.0 b |
0.0 b |
||||
| mPW1PW91 | 414.3 a 0.0 b |
410.2 a 0.0 b |
410.2 a 0.0 b |
404.4 a 0.0 b |
400.2 a 0.0 b |
401.5 a 0.0 b |
403.7 a 0.0 b |
406.7 a 0.0 b |
411.7 a 0.0 b |
409.6 a 0.0 b |
0.0 b |
0.0 b |
351.4 a 0.0 b |
400.9 a 0.0 b |
413.8 a 0.0 b |
0.0 b |
339.8 a 0.0 b |
352.0 a 0.0 b |
0.0 b |
240.7 a 0.0 b |
0.0 b |
0.0 b |
||||
| M06-2X | 371.7 a 0.0 b |
368.1 a 0.0 b |
432.7 a 0.0 b |
362.6 a 0.0 b |
359.7 a 0.0 b |
361.1 a 0.0 b |
362.3 a 0.0 b |
363.8 a 0.0 b |
369.0 a 0.0 b |
371.4 a 0.0 b |
0.0 b |
0.0 b |
371.9 a 0.0 b |
360.6 a 0.0 b |
371.2 a 0.0 b |
0.0 b |
361.6 a 0.0 b |
370.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| PBEPBE | 432.0 a 0.0 b |
423.4 a 0.0 b |
423.4 a 0.0 b |
418.6 a 0.0 b |
411.7 a 0.0 b |
413.0 a 0.0 b |
414.7 a 0.0 b |
418.6 a 0.0 b |
423.5 a 0.0 b |
420.9 a 0.0 b |
0.0 b |
0.0 b |
365.5 a 0.0 b |
412.7 a 0.0 b |
425.4 a 0.0 b |
0.0 b |
354.4 a 0.0 b |
425.4 a 0.0 b |
0.0 b |
245.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
411.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
354.1 a 0.0 b |
366.3 a 0.0 b |
0.0 b |
354.4 a 0.0 b |
366.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| PBE1PBE | 350.2 a 0.0 b |
348.9 a 0.0 b |
348.9 a 0.0 b |
342.7 a 0.0 b |
339.7 a 0.0 b |
339.7 a 0.0 b |
343.5 a 0.0 b |
346.7 a 0.0 b |
352.1 a 0.0 b |
349.9 a 0.0 b |
0.0 b |
0.0 b |
353.8 a 0.0 b |
341.8 a 0.0 b |
354.3 a 0.0 b |
0.0 b |
342.5 a 0.0 b |
354.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| HSEh1PBE | 349.1 a 0.0 b |
348.3 a 0.0 b |
348.3 a 0.0 b |
341.9 a 0.0 b |
339.1 a 0.0 b |
340.7 a 0.0 b |
0.0 b |
346.6 a 0.0 b |
352.0 a 0.0 b |
349.3 a 0.0 b |
0.0 b |
0.0 b |
353.6 a 0.0 b |
341.3 a 0.0 b |
354.1 a 0.0 b |
0.0 b |
342.0 a 0.0 b |
354.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
| TPSSh | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
398.7 a 0.0 b |
0.0 b |
402.1 a 0.0 b |
0.0 b |
0.0 b |
408.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
412.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| wB97X-D | 0.0 b |
0.0 b |
427.0 a 0.0 b |
0.0 b |
414.4 a 0.0 b |
0.0 b |
417.7 a 0.0 b |
0.0 b |
427.3 a 0.0 b |
0.0 b |
0.0 b |
428.5 a 0.0 b |
413.2 a 0.0 b |
429.3 a 0.0 b |
0.0 b |
0.0 b |
429.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| B97D3 | 0.0 b |
421.1 a 0.0 b |
0.0 b |
0.0 b |
407.9 a 0.0 b |
0.0 b |
412.1 a 0.0 b |
0.0 b |
421.1 a 0.0 b |
0.0 b |
424.5 a 0.0 b |
423.6 a 0.0 b |
0.0 b |
423.6 a 0.0 b |
0.0 b |
0.0 b |
423.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 483.6 a 0.0 b |
461.5 a 0.0 b |
461.5 a 0.0 b |
457.4 a 0.0 b |
469.4 a 0.0 b |
466.7 a 0.0 b |
405.0 a 0.0 b |
474.7 a 0.0 b |
475.8 a 0.0 b |
488.4 a 0.0 b |
0.0 b |
0.0 b |
478.1 a 0.0 b |
462.2 a 0.0 b |
488.5 a 0.0 b |
435.0 a 0.0 b |
465.9 a 0.0 b |
490.0 a 0.0 b |
435.8 a 0.0 b |
279.9 a 0.0 b |
201.2 a 0.0 b |
211.5 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
| MP2=FULL | 484.2 a 0.0 b |
462.3 a 0.0 b |
462.2 a 0.0 b |
458.1 a 0.0 b |
470.7 a 0.0 b |
468.1 a 0.0 b |
469.8 a 0.0 b |
476.2 a 0.0 b |
477.6 a 0.0 b |
490.0 a 0.0 b |
0.0 b |
0.0 b |
417.6 a 0.0 b |
463.6 a 0.0 b |
494.3 a 0.0 b |
437.4 a 0.0 b |
467.4 a 0.0 b |
493.9 a 0.0 b |
438.4 a 0.0 b |
286.0 a 0.0 b |
201.7 a 0.0 b |
212.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
| ROMP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
| MP3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
440.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
| MP3=FULL | 441.9 a 0.0 b |
440.0 a 0.0 b |
||||||||||||||||||||||||
| MP4 | 0.0 b |
447.2 a 0.0 b |
0.0 b |
0.0 b |
457.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
401.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
a | 386.0 a 0.0 b |
413.5 a 0.0 b |
0.0 b |
450.5 a 0.0 b |
414.3 a 0.0 b |
0.0 b |
|||||||
| MP4=FULL | 0.0 b |
384.3 a 0.0 b |
0.0 b |
0.0 b |
396.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
403.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
387.2 a 0.0 b |
419.5 a 0.0 b |
0.0 b |
388.9 a 0.0 b |
418.3 a 0.0 b |
0.0 b |
|||||||
| B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||
| B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||
| Configuration interaction | CID | 0.0 b |
413.8 a 0.0 b |
413.8 a 0.0 b |
406.1 a 0.0 b |
417.1 a 0.0 b |
0.0 b |
0.0 b |
419.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| CISD | 0.0 b |
a | 400.1 a 0.0 b |
391.2 a 0.0 b |
406.1 a 0.0 b |
0.0 b |
408.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 418.1 a 0.0 b |
406.4 a 0.0 b |
406.4 a 0.0 b |
398.0 a 0.0 b |
411.5 a 0.0 b |
409.3 a 0.0 b |
410.3 a 0.0 b |
413.6 a 0.0 b |
415.3 a 0.0 b |
426.4 a 0.0 b |
0.0 b |
0.0 b |
357.0 a 0.0 b |
401.9 a 0.0 b |
425.6 a 0.0 b |
0.0 b |
339.4 a 0.0 b |
363.2 a 0.0 b |
0.0 b |
239.3 a 0.0 b |
|||||
| QCISD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
419.3 a 0.0 b |
0.0 b |
418.2 a 0.0 b |
0.0 b |
424.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
366.8 a 0.0 b |
348.2 a 0.0 b |
373.0 a 0.0 b |
0.0 b |
348.8 a 0.0 b |
373.5 a 0.0 b |
0.0 b |
|||||||
| QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
| Coupled Cluster | CCD | 461.2 a 0.0 b |
433.4 a 0.0 b |
433.4 a 0.0 b |
427.1 a 0.0 b |
437.9 a 0.0 b |
435.1 a 0.0 b |
435.9 a 0.0 b |
440.4 a 0.0 b |
441.6 a 0.0 b |
454.3 a 0.0 b |
0.0 b |
0.0 b |
381.4 a 0.0 b |
429.3 a 0.0 b |
452.6 a 0.0 b |
0.0 b |
368.1 a 0.0 b |
390.4 a 0.0 b |
0.0 b |
NC | |||||
| CCSD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
410.3 a 0.0 b |
0.0 b |
450.1 a 0.0 b |
0.0 b |
414.7 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
356.1 a 0.0 b |
338.8 a 0.0 b |
362.2 a 0.0 b |
367.6 a 0.0 b |
339.1 a 0.0 b |
362.6 a 0.0 b |
367.6 a 0.0 b |
|||||||
| CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
348.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
357.5 a 0.0 b |
340.0 a 0.0 b |
369.1 a 0.0 b |
370.9 a 0.0 b |
340.6 a 0.0 b |
367.6 a 0.0 b |
371.1 a 0.0 b |
|||||||
| CCSD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
419.7 a 0.0 b |
0.0 b |
460.1 a 0.0 b |
0.0 b |
424.5 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
367.0 a 0.0 b |
410.3 a 0.0 b |
435.3 a 0.0 b |
379.4 a 0.0 b |
410.9 a 0.0 b |
435.5 a 0.0 b |
379.3 a 0.0 b |
178.9 a 0.0 b |
167.4 a 0.0 b |
179.1 a 0.0 b |
||||
| CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
421.1 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
368.4 a 0.0 b |
411.6 a 0.0 b |
442.8 a 0.0 b |
382.8 a 0.0 b |
412.4 a 0.0 b |
379.1 a 0.0 b |
383.0 a 0.0 b |
185.7 a 0.0 b |
168.3 a 0.0 b |
181.1 a 0.0 b |
||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | 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 | 230.4 a 0.0 b |
245.5 a 0.0 b |
254.8 a 0.0 b |
277.5 a 0.0 b |
262.2 a 0.0 b |
262.7 a 0.0 b |
296.5 a 0.0 b |
||
| density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| B1B95 | 164.9 a 0.0 b |
150.6 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| B3LYP | 378.7 a 0.0 b |
380.2 a 0.0 b |
396.5 a 0.0 b |
411.2 a 0.0 b |
416.6 a 0.0 b |
416.3 a 0.0 b |
436.0 a 0.0 b |
|||
| B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| M06-2X | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
425.0 a 0.0 b |
|||
| PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| PBE1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| TPSSh | 0.0 b |
|||||||||
| wB97X-D | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| B97D3 | 0.0 b |
|||||||||
| Moller Plesset perturbation | MP2 | 419.8 a 0.0 b |
436.9 a 0.0 b |
445.3 a 0.0 b |
462.6 a 0.0 b |
455.3 a 0.0 b |
456.6 a 0.0 b |
488.4 a 0.0 b |
||
| MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| MP3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| MP4 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| MP4=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| B2PLYP | 0.0 b |
|||||||||
| B2PLYP=FULL | 0.0 b |
|||||||||
| Configuration interaction | CID | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| CISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| QCISD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| CCSD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| CCSD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
| CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
| 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* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
| MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
| MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| MP4// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||||
| MP4// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||||
| MP4// MP2/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
| CCSD(T)// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
| CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)//B3LYP/6-31G(2df,p) | 242.3 a 0.0 b |
242.3 a 0.0 b |
|||||
| CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |