|
417 | 417 | }, |
418 | 418 |
|
419 | 419 | "CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97xd3',basis='def2tzvp',software='qchem'),energy=LevelOfTheory(method='ccsd(t)f12',basis='ccpvdzf12',software='molpro'))": { |
420 | | -<<<<<<< HEAD |
421 | | - 'C#C': -0.7940736288861328, |
422 | | - 'C#N': -0.2736082180869344, |
423 | | - 'C#O': 1.215648303725274, |
424 | | - 'C-C': -0.006153161261658441, |
425 | | - 'C-Cl': 0.7595723077901367, |
426 | | - 'C-F': 0.4815204101380463, |
427 | | - 'C-H': 0.010156098370800108, |
428 | | - 'C-N': 0.10438905540134882, |
429 | | - 'C-O': 0.09987252247930076, |
430 | | - 'C-S': 0.4090396417072708, |
431 | | - 'C=C': -0.32837634513571645, |
432 | | - 'C=N': -0.6872690836499937, |
433 | | - 'C=O': -0.011879042720396643, |
434 | | - 'C=S': -0.45740929709171363, |
435 | | - 'Cl-Cl': -0.014451326911147977, |
436 | | - 'Cl-F': 0.6479093120532244, |
437 | | - 'Cl-H': 0.37650914650193457, |
438 | | - 'Cl-N': 0.5872703379266317, |
439 | | - 'Cl-O': 0.5095510277409292, |
440 | | - 'Cl-S': 0.646585596795355, |
441 | | - 'F-F': -0.7037812030852666, |
442 | | - 'F-H': 0.13879622147405257, |
443 | | - 'F-O': -0.5823379151756342, |
444 | | - 'F-S': 0.9474443582208304, |
445 | | - 'H-H': -0.00879296155638677, |
446 | | - 'H-N': -0.3973581320058072, |
447 | | - 'H-O': -0.05082328074118156, |
448 | | - 'H-S': 0.9006352849672502, |
449 | | - 'N#N': 0.6426432154389473, |
450 | | - 'N-N': 1.0261474051290596, |
451 | | - 'N-O': -0.03642922490749102, |
452 | | - 'N=N': 0.1708502331465831, |
453 | | - 'N=O': -0.8042125954300557, |
454 | | - 'O-O': -0.7325577965540944, |
455 | | - 'O-S': -0.18825122982916948, |
456 | | - 'O=O': -2.7021030234346695, |
457 | | - 'O=S': 0.9232025676598207, |
458 | | - 'S-S': 0.14102013117456597, |
459 | | - 'S=S': -0.9855656265939845 |
460 | | -======= |
461 | 420 | 'C#C': -0.6052322399541471, |
462 | 421 | 'C#N': -0.15387478974073196, |
463 | 422 | 'C#O': 1.3495267208804052, |
|
501 | 460 | 'O=S': 0.9395438684125166, |
502 | 461 | 'S-S': 0.162448613434227, |
503 | 462 | 'S=S': -0.9512223213246404 |
504 | | ->>>>>>> 891ee1b7a... BACs including Li for ccsd(t)f12/ccpvdzf12//wb97xd3/def2tzvp |
505 | 463 | }, |
506 | 464 |
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507 | 465 | "LevelOfTheory(method='b97d3',basis='def2msvp',software='qchem')": { |
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