| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | OCH |
|---|---|
| CAS | 2,3,4,4,5,5,6,6-octachloro-2-cyclohexen-1-one |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 20141194 | Hemelsoet K, Van Durme F, Van Speybroeck V, Reyniers MF, Waroquier M: Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures. J Phys Chem A. 2010 Mar 4;114(8):2864-73. The results of meta- and double-hybrids as well as more recent methods, in particular M05, M05-2X, M06, and M06-2X, were compared with benchmark G3 (MP2)-RAD values. |
1(0,0,0,1) | Details |
| 16331953 | Weldon AJ, Vickrey TL, Tschumper GS: Intrinsic conformational preferences of substituted cyclohexanes and tetrahydropyrans evaluated at the CCSD (T) complete basis set limit: implications for the anomeric effect. J Phys Chem A. 2005 Dec 8;109(48):11073-9. A series of MP2 and CCSD (T) computations have been carried out with correlation consistent basis sets as large as aug-cc-pV5Z to determine the intrinsic equatorial-axial conformational preference of CH (3)-, F-, OCH (3)-, and OH-substituted cyclohexane and tetrahydropyran rings. |
1(0,0,0,1) | Details |
| 18597451 | Galabov B, Nikolova V, Wilke JJ, Schaefer HF 3rd, Allen WD: Origin of the SN2 benzylic effect. J Am Chem Soc. 2008 Jul 30;130(30):9887-96. Epub 2008 Jul 3. Groundbreaking focal-point computations were executed for the C6H5CH 2F + F (-) and C 6H 5CH2Cl + Cl (-) SN2 reactions at the highest possible levels of electronic structure theory, employing complete basis set (CBS) extrapolations of aug-cc-pV XZ (X = 2-5) Hartree-Fock and MP2 energies, and including higher-order electron correlation via CCSD/aug-cc-pVQZ and CCSD (T)/aug-cc-pVTZ coupled cluster wave functions. |
1(0,0,0,1) | Details |
| 17386924 | Takahashi O, Yamasaki K, Kohno Y, Ohtaki R, Ueda K, Suezawa H, Umezawa Y, Nishio M: The anomeric effect revisited. Carbohydr Res. 2007 Jul 2;342(9):1202-9. Epub 2007 Mar 2. Ab initio MO calculations were carried out at the MP2/6-311++G (d,p) level to investigate the conformational energy of 2-substituted oxanes and 1,3-dioxanes. |
1(0,0,0,1) | Details |
| 15260539 | Longarte A, Unamuno I, Fernandez JA, Castano F, Redondo C: Experimental and theoretical study of the structures and binding energies of n, n=0-2. J Chem Phys. 2004 Jul 1;121(1):209-19. The dissociation energies of the 1:1 and 1:2 complexes have been determined by the fragmentation threshold method and the results compared with those from ab initio calculations conducted at the B3LYP and MP2 levels with a variety of basis sets. |
1(0,0,0,1) | Details |
| 12632473 | Wu JY, Liu JY, Li ZS, Huang XR, Sun CC: Dual-level direct dynamics studies for the reactions of dimethyl ether with atom and methyl radical. J Comput Chem. 2003 Apr 15;24(5):593-600. Low-level calculations of the potential energy surface are carried out at the MP2/6-311+G (d,p) level of theory. |
1(0,0,0,1) | Details |
| 14696079 | Urata S, Tsuzuki S, Takada A, Mikami M, Uchimaru T, Sekiya A: Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3, CF3OCF3, and CH2F2, CHF3. J Comput Chem. 2004 Feb;25(3):447-59. The intermolecular interaction energy curves of CH (3) OCH (3)-CH (2) F (2), CF (3) OCH (3)-CH (2) F (2), CF (3) OCF (3)-CH (2) F (2), CH (3) OCH (3)-CHF (3), CF (3) OCH (3)-CHF (3), and CF (3) OCF (3)-CHF (3) complexes were calculated by the MP2 level ab initio molecular orbital method using the 6-311G** basis set augmented with diffuse polarization functions. |
1(0,0,0,1) | Details |
| 19044869 | Hachiya M, Matsuda Y, Suhara K, Mikami N, Fujii A: Infrared predissociation spectroscopy of cluster cations of protic molecules, (NH3) n+, n=2-4 and n+, n=2,3. J Chem Phys. 2008 Sep 7;129(9):094306. The observed spectral features show that the cluster cations have the -transferred type structures, where a pair of a protonated cation and a neutral radical, NH (4) (+)...NH (2) or CH (3) OH (2) (+)...OCH (3), is formed. Theoretical calculations at the MP2 and B3LYP levels support the formation of the -transferred type structures for the cluster cations, and indicate that they are formed by -transfer following the photoionization of the neutral clusters. |
1(0,0,0,1) | Details |
| 19467651 | Takahashi O, Yamasaki K, Kohno Y, Ueda K, Suezawa H, Nishio M: The origin of the generalized anomeric effect: possibility of CH/n and CH/pi bonds. Carbohydr Res. 2009 Jul 6;344(10):1225-9. Epub 2009 Apr 17. Ab initio MO calculations were carried out at the MP4/6-311++G (3df,3pd)//MP2/6-311++G (3df,3pd) level to investigate the conformational Gibbs energy of a series of methyl ethers CH (3) O-CH (2)-X (X=OH, OCH (3), F, Cl, Br, CN, C triple bond CH, C (6) H (5), CHO). |
1(0,0,0,1) | Details |
| 12370949 | Urata S, Tsuzuki S, Mikami M, Takada A, Uchimaru T, Sekiya A: Analysis of the intermolecular interaction between CH (3) OCH (3), CF (3) OCH (3), CF (3) OCF (3), and CH (4): high level ab initio calculations. J Comput Chem. 2002 Nov 30;23(15):1472-9. The intermolecular interaction energies of the CH (3) OCH (3)-CH (4), CF (3) OCH (3)-CH (4), and CF (3) OCF (3)-CH (4) systems were calculated by ab initio molecular orbital method with the electron correlation correction at the second order Moller-Plesset perturbation (MP2) method. |
1(0,0,0,1) | Details |
| 19161313 | Lin T, Zhang W, Wang L: Theoretical calculation of separation factors for isotopic exchange between BF3 and BF3 x C6H5OCH3. J Phys Chem A. 2009 Jul 2;113(26):7267-74. The separation factors (or equilibrium constants) for isotopic exchange reaction (10) BF (3) + (11) BF (3) x C (6) H (5) OCH (3) <==> (11) BF (3) + (10) BF (3) x C (6) H (5) OCH (3) were obtained from MP2/6-31+G (d,p) and B3LYP/6-31+G (d,p) calculations. |
1(0,0,0,1) | Details |
| 16686463 | Taylor DE, Bunte SW, Runge K: A pseudoatom approach to molecular truncation: application in ab initio MBPT methods. J Phys Chem A. 2006 May 18;110(19):6279-84. Pseudoatoms developed for the replacement of -OCH (3) and -OCH (2) CH (3) functional groups are used in optimizations of selected clusters, and the resulting geometries are compared to reference values taken from the full molecules. It is shown that the pseudoatoms, which consist of parametrized effective core potentials for the nearest neighbor interactions and an external charge field for long-range Coulomb effects, perform well at the MP2 and CCSD levels of theory for the suite of molecules to which they were applied. |
1(0,0,0,1) | Details |
| 16463370 | Xie HB, Ding YH, Sun CC: Ylidic radical-molecule reactions. J Comput Chem. 2006 Apr 15;27(5):545-51. In this article, we describe a new type of neutral radical-molecule reaction that feature the nucleophilic addition and elimination mechanism based on the systematic Gaussian-3//MP2 (full)/6-31G (d) investigations on the PH (3) CH+HX model reactions (X = CH (3), NH (2), OH, F, CH (2) F, CHF (2), CF (3), NHCH (3)/CH (2) NH (2), OCH (3)/CH (2) OH). |
31(0,1,1,1) | Details |
| 16480308 | Izgorodina EI, Coote ML: Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization. J Phys Chem A. 2006 Feb 23;110(7):2486-92. Enthalpies for the beta-scission reactions, R'SC (*)(Z) SR --> R'SC (Z)=S + (*) R (for R, R' = CH (3), CH (2) CH (3), CH (2) CN, C (CH (3))(2) CN, CH (2) COOCH (3), CH (CH (3)) COOCH (3), CH (2) OCOCH (3), CH (2) Ph, C (CH (3))(2) Ph, and CH (CH (3)) Ph and Z = CH (3), H, Cl, CN, CF (3), NH (2), Ph, CH (2) Ph, OCH (3), OCH (2) CH (3), OCH (CH (3))(2), OC (CH (3))(3), and F) have been calculated using a variety of DFT, MP2, and ONIOM-based methods, as well as G3 (MP2)-RAD, with a view to identifying an accurate method that can be practically applied to larger systems. |
7(0,0,1,2) | Details |
| 16834125 | Izgorodina EI, Coote ML, Radom L: Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory. J Phys Chem A. 2005 Aug 25;109(33):7558-66. The performance of a variety of high-level composite procedures, as well as lower-cost density functional theory (DFT)- and second-order perturbation theory (MP2)-based methods, for the prediction of absolute and relative R-X bond dissociation energies (BDEs) was examined for R = Me, Et, i-Pr and t-Bu, and X = H, CH (3), OCH (3), OH and F. |
5(0,0,0,5) | Details |
| 19055396 | Lin T, Zhang W, Wang L: Complex formation between anisole and trifluoride: structural and binding properties. J Phys Chem A. 2008 Dec 25;112(51):13600-8. The structures, energetics, and binding characteristics of complexes formed between anisole (C (6) H (5) OCH (3)) and trifluoride (BF (3)) were investigated using MP2 and B3LYP methods with 6-31+G (d,p) and 6-311+G (d,p) basis sets. |
3(0,0,0,3) | Details |
| 12203319 | Cameron TS, Decken A, Dionne I, Fang M, Krossing I, Passmore J: Approaching the gas-phase structures of [AgS8]+ and [AgS16]+ in the solid state. Chemistry. 2002 Aug 2;8(15):3386-401. AgS (8) (+) and several isomers of the Ag (S (8))(2) (+) cation were optimized at the BP86, B3LYP, and MP2 levels by using the SVP and TZVPP basis sets. |
3(0,0,0,3) | Details |
| 19569677 | Tuttolomondo ME, Navarro A, Pena T, Varetti EL, Parker SF, Ben Altabef A: Conformational and vibrational analysis of methyl methanesulfonate, CH3SO2OCH3. J Phys Chem A. 2009 Jul 23;113(29):8401-8. The molecular structure of methyl methanesulfonate, CH (3) SO (2) OCH (3), has been optimized by using methods based on density functional theory, coupled cluster, and Moller-Plesset second order perturbation theory (MP2). |
2(0,0,0,2) | Details |
| 20169381 | Singh HJ, Mishra BK: Ab initio studies on the reactivity of the CF (3) OCH (2) O radical: Thermal decomposition vs. reaction with O (2). J Mol Model. 2010 Feb 20. Energy calculations have been performed at the G2 (MP2) and G2M (CC,MP2) level of theory. |
2(0,0,0,2) | Details |
| 19902938 | Yang L, Shroll RM, Zhang J, Lourderaj U, Hase WL: Theoretical investigation of mechanisms for the gas-phase unimolecular decomposition of DMMP. J Phys Chem A. 2009 Dec 10;113(49):13762-71. Geometries for stationary structures along the reaction paths, were fully optimized with the MP2 method and the B3LYP and MPW1K DFT functionals, and the 6-31G*, 6-31++G**, and aug-cc-pVDZ basis sets. |
2(0,0,0,2) | Details |