PDF Archive

Easily share your PDF documents with your contacts, on the Web and Social Networks.

Share a file Manage my documents Convert Recover PDF Search Help Contact


Search


PDF Archive search engine
Last database update: 24 September at 14:07 - Around 220000 files indexed.

Show results per page

Results for «b3lyp»:


Total: 23 results - 0.081 seconds

J Mol Struct THEOCHEM 948, 2010, 102-107 100%

The PM6 and PDDG semiempirical methods, B3LYP and M062X hybrid density functionals with the 6-311++G(d,p) and 6-311+G(3df,3p) basis sets, and the CBS-Q//B3 and G4MP2 ab initio post-Hartree–Fock composite methods were examined for prediction accuracy within each class of isomerization reactions.

https://www.pdf-archive.com/2015/11/06/j-mol-struct-theochem-948-2010-102-107/

06/11/2015 www.pdf-archive.com

J Mol Struct THEOCHEM 941, 2010, 107-118 97%

Perfluoroalkyl compounds Sulfonic acids Sulfonyl fluorides Carboxylic acid derivatives Alkanes Thermodynamic properties a b s t r a c t A systematic and comprehensive semiempirical, Hartree–Fock (HF) ab initio, and B3LYP density functional theory (DFT) study was conducted on the relative thermodynamic properties of various linear and branched perfluorinated and perhydrogenated alkyl compounds.

https://www.pdf-archive.com/2015/11/06/j-mol-struct-theochem-941-2010-107-118/

06/11/2015 www.pdf-archive.com

Comput Theor Chem 983, 2012, 69-75 96%

All composite methods predict a substantially positive ES–T for the 1- and 2-naphthyl cations, and are in both quantitative and qualitative disagreement with many other model chemistries (particularly density functionals such as B3LYP) in estimating both the magnitude and sign of the singlet–triplet excitation energy for the 1- and 2-naphthyl cations.

https://www.pdf-archive.com/2015/11/06/comput-theor-chem-983-2012-69-75/

06/11/2015 www.pdf-archive.com

Comput Theor Chem 979, 2012, 1-9 93%

Using single point energy calculations with the Ahlrichs-type TZVP [83,84] basis set on B3LYP/6-31G(d) [85–96,96] optimized geometries (frequency calculations at this level of theory were also conducted to ensure an absence of imaginary frequencies), a wide range of model chemistry dependent DisomE(g) were obtained (Table 1).

https://www.pdf-archive.com/2015/11/06/comput-theor-chem-979-2012-1-9/

06/11/2015 www.pdf-archive.com

Chemosphere 80, 2010, 676-678 90%

As part of their study, the authors use the B3LYP/6311+G(d,p) level of density functional theory (DFT) to calculate bond dissociation enthalpies (BDEs) for tetrahydrofuran, ethanol, dichloromethane, dimethylsulfoxide, isopropanol, acetonitrile, and methanol, and then attempt to relate these calculated BDEs to their observed photodegradation rate constants (k) (Table 1).

https://www.pdf-archive.com/2015/11/03/chemosphere-80-2010-676-678/

03/11/2015 www.pdf-archive.com

Comput Theor Chem 976, 2011, 105-112 87%

model chemistries, B1B95 [30], B1LYP [30–32], B2PLYPD [33], B3LYP [30–32,34], B3P86 [34,35], B3PW91 [34,36– 38], B972 [39], B97D [40], B98 [41,42], BHandH [30–32,43–45], BHandHLYP [30–32,43–46], BMK [47], CAM-B3LYP [30–32,34,48], CCD [49,50], CCSD [49–53], CCSD(T) [49–54], HCTH/147 [55–57], HCTH/407 [55–57], HCTH/93 [55–57], HF [43–45], HFB [46], HFS [58–60], HSE03 [61–67], HSE06 [61–67], LC-wPBE [68–71], M06 [72], M062X [72], M06HF [73,74], M06L [75], MP2 [76–81], MP3 [76,82,83], MP4 (with DQ, SDQ, and SDTQ substitutions) [84,85], MP5 [86], mPW1LYP [30–32,87], mPW1PBE [87–89], mPW2PLYPD [90], mPW3PBE [87–89], O3LYP [30–32,91], PBE0 [88,89,92], PBEh1PBE [88,89,93], QCISD [54], tHCTH [94], tHCTHhyb [94], TPSSh [95], VSXC [96], wB97 [97], wB97X [97], wB97XD [98], and X3LYP [30–32,99];

https://www.pdf-archive.com/2015/11/06/comput-theor-chem-976-2011-105-112/

06/11/2015 www.pdf-archive.com

Comput Theor Chem 1031, 2014, 22-33 84%

A select group of reactions was also studied using the B3LYP [36–38] density functional and the 6311+(d) and 6-311+(d,p) [39–43] basis sets.

https://www.pdf-archive.com/2015/11/06/comput-theor-chem-1031-2014-22-33/

06/11/2015 www.pdf-archive.com

Comput Theor Chem 977, 2011, 163-167 82%

Singlet and triplet geometries of the [4 n] rectangular graphene nanoribbon series were optimized at the B3LYP/6-31G(d) [20–28] level.

https://www.pdf-archive.com/2015/11/06/comput-theor-chem-977-2011-163-167/

06/11/2015 www.pdf-archive.com

Comput Theor Chem 969, 2011, 53-55 80%

Analogous ES calculations were conducted on the methylene spacer edge (2–5) and lip (6–9) expanded (–CH2–)n(n = 1–4) homologs of 1 using the B3LYP [12–14], B97D [15], PBE0 [16– 18], and M062X [19] density functionals with the 6-311++G (d,p) [20,21] basis set, along with MP2/6-311++G (d,p)//B3LYP/ 6-311++G (d,p) [22–25] single point calculations (Tables 2 and 3), applying a general ES stoichiometry of (1 + n) + (16 + n) ethane ?

https://www.pdf-archive.com/2015/11/06/comput-theor-chem-969-2011-53-55/

06/11/2015 www.pdf-archive.com

J Mol Struct THEOCHEM 949, 2010, 60-69 78%

Density functional theory (DFT) calculations were conducted using the B3LYP [41–43] and M062X [44] hybrid functionals and the dispersion corrected B97D [45] pure functional.

https://www.pdf-archive.com/2015/11/06/j-mol-struct-theochem-949-2010-60-69/

06/11/2015 www.pdf-archive.com

Theor Chem Acct 127, 2010, 697-709 78%

m 9 n B 16) at the CBS-Q//B3, G4MP2, and G4 levels of theory Current work Literature [2, 3] 136.1CBS-Q//B3, 132.2G4MP2, 133.2G4 136.7MMP2A [77], 121.9MNDO [77, 78], 165.0AM1 [26, 77], 136.0PM3 [77], 136.4/ 136.2SCF/6-31G*(RMP2) [26], 136.8 ± 5.8(HF,MP2,B3LYP)/6-31G* [29], 130.7/ 129.9G2(MP2,SVP) [79], 137.1/131.4G2(MP2) [79, 80], 133.0G2(MP2) [28], 137.8/ 131.9G2(MP3) [79], 136.2/130.7G2 [79],53], 135.3/131.3CBS-Q [79], 132.3/134.3CBS-APNO [79], 135.0/134.0/135.1G3(B3LYP) [81, 82], 134.6/133.8G3(MP2) [80], 135.7/133.8G3 [80] [2, 4] 148.9CBS-Q//B3, 144.2G4MP2, 145.2G4 148.7 ± 1.0expt [47], 148.8MM2 [78], 148.9MM2 [37], 99.1MNDO [12 [26], 33], 151.2AM1 [26], 151.1AM1 [13], 113.8PM3 [13], 149.9HF/STO-3G [83], 137.9HF/4-31G [83], 139.8HF/6-31G* [83], 145.1SCF/3-21G [37], 147.1SCF/6-31G* [37], 148.5/146.3SCF/6-31G*(RMP2) [84], 171.1RHF/6-31G* [14], 170.8SVWN/6-31G* [27], 124.3BP/6-31G* [27], 114.8BLYP/6-31G* [27], 122.3B3LYP/6-31G* [27], 108.5BLYP/6-31?G**//BLYP/6-31G* [27], 128.6B3LYP/6-31?G**//BLYP/6-31G* [27], 158.1MP2/ 6-31G*//RHF/6-31G* [14], 149.1MP2/6-31G(d)*//RHF/6-31G(d)* [16], 142.7 ± 0.9(HF,MP2,B3LYP)/ 6-31G* [29], 146.0G3(MP2) [85], 143.2G2(MP2) [86], 142.3G2 [86], 145.1G3//B3LYP [86], 145.5G3 [86], 146.5 ± 2.3G2(MP2),G2,G3// b c B3LYP,G3[avg],homodesmic [86], 159.0 ± 1.2 [87], 158.5 [87] [2, 5] 124.4CBS-Q//B3, 119.5G4MP2 114.7MM2 [78], 72.2MNDO [26], 117.7AM1 [26], 115.4SCF/3-21G [37], 121.2/122.0SCF/6-31G* [37], 119.6/120.5SCF/6-31G*(RMP2) [37], 123.9 ± 7.2(HF,MP2,B3LYP)/6-31G* [29] [2, 6] 158.9CBS-Q//B3, 152.9G4MP2 129.2MM2 [78], 80.4MNDO [26], 139.9AM1 [26], 160.3SCF/3-21G [37], 154.5/154.7SCF/6-31G* [37], 153.1/153.6SCF/6-31G*(RMP2) [37], 157.3 ± 7.9(HF,MP2,B3LYP)/6-31G* [29] [2, 7] 214.2CBS-Q//B3, 207.1G4MP2 [2, 8] 279.3CBS-Q//B3 173.8MM2 [78], 116.4MNDO [26], 191.0AM1 [26], 212.0SCF/6-31G*(RMP2) [37], 215.5 ± 7.7(HF,MP2,B3LYP)/6-31G* [29] 172.7MNDO [78], 259.2AM1 [26], 283.1SCF/6-31G*(RMP2) [26], 285.1 ± 6.5(HF,MP2,B3LYP)/6-31G* [29] [3, 3] 310.7CBS-Q//B3, 303.6G4MP2, 306.1G4 n/aa [3, 4] 383.2CBS-Q//B3, 373.9G4MP2 n/a [3, 5] 385.9CBS-Q//B3, 375.4G4MP2 n/a [4, 3] 478.1CBS-Q//B3, 467.7G4MP2 n/a [4, 4] 598.1CBS-Q//B3, 583.9G4MP2 n/a [5, 3] 643.1CBS-Q//B3, 629.5G4MP2 n/a Previous theoretical and experimental values reported in the literature are also provided.

https://www.pdf-archive.com/2015/11/06/theor-chem-acct-127-2010-697-709/

06/11/2015 www.pdf-archive.com

Mol Sim 37, 2011, 369-378 71%

Density functional theory (DFT) calculations employed the M062X [13], B3LYP [14–16], mPW1PW91 [17–20], B97 [21] and PBE1PBE (PBE0) [22–24] functionals with the 6-311 þ þ G(2df,2p) [25,26] and aug-cc-pVDZ [27–32] basis sets.

https://www.pdf-archive.com/2015/11/06/mol-sim-37-2011-369-378/

06/11/2015 www.pdf-archive.com

Comput Theor Chem 964, 2011, 329-330 67%

In prior work using molecular mechanics (MM2), Hartree–Fock, density functional (B3LYP), and second order Moller–Plesset perturbation (MP2) levels of theory, Dodziuk et al.

https://www.pdf-archive.com/2015/11/06/comput-theor-chem-964-2011-329-330/

06/11/2015 www.pdf-archive.com

Struct Chem, 22, 2011, 615-625 66%

Computational methods Calculations were performed using Gaussian 09 [16], the Hartree–Fock model chemistry, the M062X [17], wB97XD [18], LC-wPBE [19–22], B97D [23], BLYP [24–26], BP86 [24, 27], CAM-B3LYP [28], PBE0 [29–31], B3LYP [25, 26, 32], and BMK [33] density functionals with the 6-311??G(d,p) [34, 35] basis set, and the CBS-Q//B3 [36, 37], G4MP2 [38], and G4 [39] composite method levels of theory.

https://www.pdf-archive.com/2015/11/06/struct-chem-22-2011-615-625/

06/11/2015 www.pdf-archive.com

poster (12aug10) 63%

BHandH, BMK, B3LYP, B3P86, CAM-B3LYP, HCTH407, LC-wPBE, M06HF, M06L, M062X, MPW91PW91, PBE1PBE, SVWN5, and tHCTH [UO2(nap)]2+ HF/SDDAll   [UO2(nap)n]2+ (n=1, 2) complexes strongly favored in gas phase:

https://www.pdf-archive.com/2015/11/06/poster-12aug10/

06/11/2015 www.pdf-archive.com

2013 research poster 63%

We used B3LYP/6-31+G(d,p) calculations to find and precisely optimize the geometry of each individual species in the proposed mechanism.

https://www.pdf-archive.com/2015/05/11/2013-research-poster/

11/05/2015 www.pdf-archive.com

Environ Sci Technol 47, 2013, 4953 53%

Jackson et al.1 calculate aqueous phase hydration equilibrium constants (log Khyd) for the hydration of PFMP at between −0.43 and −0.85 using the B3LYP/6-311++G(d,p) level of theory in the aqueous phase with the PCM solvent model.

https://www.pdf-archive.com/2015/11/06/environ-sci-technol-47-2013-4953/

06/11/2015 www.pdf-archive.com

terachem 48%

• Various DFT functionals, including range-corrected and Coulomb attenuated functionals (BLYP, B3LYP, PBE, PBE0,ωPBE, ωPBEh, ωB97, ωB97x, camB3LYP, etc) and DFT grids (800 - 80,000 grid points per atom) – Static grid (single grid used for the entire calculation) and dynamical grid (multigrid) integration.

https://www.pdf-archive.com/2016/03/29/terachem/

29/03/2016 www.pdf-archive.com

J Mol Struct THEOCHEM 869, 2008, 81-82 44%

doi:10.1016/j.theochem.2008.08.025 previous semi-empirical (AM1) [6] and ab initio (B3LYP/3-21G*) [7] studies on PFOS and ab initio studies on perfluorinated n-alkanes [8] and perfluorooctanesulfonamides [9].

https://www.pdf-archive.com/2015/11/03/j-mol-struct-theochem-869-2008-81-82/

03/11/2015 www.pdf-archive.com

Chemosphere 77, 2009, 1455-1456 35%

conclude that the ‘‘1-CF3- and 6-CF3-PFOS branched isomers and the linear compound are the most favorable structures from the thermodynamic point of view in agreement with the experimental study on the differences in the isomer composition of PFOS derivatives (Vyas et al., 2007).” Previous work from this group (Ochoa-Herrera et al., 2008) conducted similar ab initio calculations on the acid forms of these compounds at the B3LYP/6–31++G(d,p) level using GAUSSIAN03.

https://www.pdf-archive.com/2015/11/03/chemosphere-77-2009-1455-1456/

03/11/2015 www.pdf-archive.com

Med Chem Res, 19, 2010, 864-901 32%

Gas phase optimizations and frequency calculations were performed using the B3LYP hybrid functional (Lee et al., 1988;

https://www.pdf-archive.com/2015/11/06/med-chem-res-19-2010-864-901/

06/11/2015 www.pdf-archive.com

Propellants Explos Pyrotech 36, 2011, 410-415 24%

Ball, B3LYP Calculations on the Thermodynamic Properties of a Series of Nitroxycubanes having the Formula C8H8 x(NO3)x (x = 1–8), ;

https://www.pdf-archive.com/2015/11/06/propellants-explos-pyrotech-36-2011-410-415/

06/11/2015 www.pdf-archive.com

J Chem Eng Data 55, 2010, 5359-5364 20%

Enthalpies of formation and isomerization of aromatic hydrocarbons and ethers by G3(MP2)//B3LYP calculations.

https://www.pdf-archive.com/2015/11/03/j-chem-eng-data-55-2010-5359-5364/

03/11/2015 www.pdf-archive.com