| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | sulfuric acid |
|---|---|
| CAS | sulfuric acid |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 16834003 | Miller Y, Chaban GM, Gerber RB: Ab initio vibrational calculations for H2SO4 and H2SO4 x spectroscopy and the nature of the anharmonic couplings. J Phys Chem A. 2005 Jul 28;109(29):6565-74. Vibrational frequencies for fundamental, overtone, and combination excitations of sulfuric acid (H2SO4) and of sulfuric acid monohydrate cluster (H2SO4 x are computed directly from ab initio MP2/TZP potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method, which includes anharmonic effects. |
7(0,0,1,2) | Details |
| 16737269 | Kurten T, Sundberg MR, Vehkamaki H, Noppel M, Blomqvist J, Kulmala M: Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium J Phys Chem A. 2006 Jun 8;110(22):7178-88. We have calculated the thermochemical parameters for the reactions H (2) SO (4) + H (2) O <--> H (2) SO (4).H (2) O and H (2) SO (4) + NH (3) <--> H (2) SO (4).NH (3) using the B3LYP and PW91 functionals, MP2 perturbation theory and four different basis sets. |
2(0,0,0,2) | Details |
| 15820879 | Borba A, Gomez-Zavaglia A, Simoes PN, Fausto R: Matrix-isolation FT-IR spectra and theoretical study of dimethyl . Spectrochim Acta A Mol Biomol Spectrosc. 2005 May;61(7):1461-70. The preferred conformations of dimethyl and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). |
1(0,0,0,1) | Details |
| 17388349 | Demaison J, Herman M, Lievin J, Rudolph HD: Equilibrium structure of sulfuric acid. . J Phys Chem A. 2007 Apr 5;111(13):2602-9. Epub 2007 Mar 13. Furthermore, the quadratic, cubic, and quartic force fields have been calculated at the MP2 level of theory using a basis set of triple-zeta quality. |
1(0,0,0,1) | Details |
| 17285559 | Zhang H, Zhang GL, Wang L, Liu B, Yu XY, Li ZS: Theoretical study on the Br + CH3SCH3 reaction. J Comput Chem. 2007 May;28(7):1153-9. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-31+G (d,p) level, and energetic information is further refined by the G3 (MP2) (single-point) theory. |
1(0,0,0,1) | Details |