| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | formaldehyde |
|---|---|
| CAS | formaldehyde |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 18193848 | Wu G, Mason P, Mo X, Terskikh V: Experimental and computational characterization of the 17O quadrupole coupling and magnetic shielding tensors for p-nitrobenzaldehyde and formaldehyde. J Phys Chem A. 2008 Feb 7;112(5):1024-32. Epub 2008 Jan 15. Using this new set of data, we have evaluated the accuracy of quantum chemical calculations of the 17O CS tensors for formaldehyde at the Hartree-Fock (HF), density-functional theory (DFT), Moller-Plesset second-order perturbation (MP2), and coupled-cluster singles and doubles (CCSD) levels of theory. |
32(0,1,1,2) | Details |
| 17661452 | Karpfen A, Kryachko ES: Blue-shifted A-H stretching modes and cooperative bonding. 1. J Phys Chem A. 2007 Aug 23;111(33):8177-87. Epub 2007 Jul 28. The structures and vibrational spectra of the intermolecular complexes formed by insertion of substituted formaldehyde molecules HRCO (R = H, Li, F, Cl) into cyclic and water clusters are studied at the MP2/aug-cc-pVTZ computational level. |
31(0,1,1,1) | Details |
| 18727160 | Lu YX, Zou JW, Fan JC, Zhao WN, Jiang YJ, Yu QS: Ab initio calculations on halogen-bonded complexes and comparison with density functional methods. J Comput Chem. 2009 Apr 15;30(5):725-32. Full geometry optimizations are performed at the Moller-Plesset second-order perturbation (MP2) level of theory with the Dunning's correlation-consistent basis set, aug-cc-pVDZ. |
4(0,0,0,4) | Details |
| 18069803 | Gruber-Stadler M, Muhlhauser M, Sellevag SR, Nielsen CJ: A quantum chemistry study of the Cl atom reaction with formaldehyde. . J Phys Chem A. 2008 Jan 10;112(1):9-22. Epub 2007 Dec 11. Calculations at the MP2, MP3, MP4 (SDTQ), CCSD, CCSD (T), and MRD-CI levels of theory show that the reaction is characterized by a low electronic barrier; excluding the effects of spin-orbit splitting in Cl, our best estimate at the MRD-CI/aug-cc-pVTZ//RHF-RCCSD (T)/aug-cc-pVTZ level of theory predicts a Born-Oppenheimer barrier height of 0.7 kJ mol-1. |
2(0,0,0,2) | Details |
| 18954108 | Parasuk W, Parasuk V: Theoretical Investigations on the Stereoselectivity of the Catalyzed Mannich Reaction in DMSO. J Org Chem. 2008 Oct 28. The stereocontrol steps of the ( S)- catalyzed Mannich reaction of cyclohexanone, formaldehyde, and were theoretically investigated. The energies of these compounds were then more accurately determined at the MP2 level, and the effect of DMSO as the solvent was included using a polarizable continuum model (PCM). |
1(0,0,0,1) | Details |
| 18046475 | Li AY, Yan XH: Electronic properties of multifurcated bent bonds CH3..Y and CH2...Y.. Phys Chem Chem Phys. 2007 Dec 21;9(47):6263-71. Epub 2007 Oct 17. We studied the multifurcated bent H-bonds of the donors H3CZ (Z = F, Cl, Br), H2CO and H2CF2 with the acceptors Cl (-) and Br (-) at the four high levels of theory: MP2/6-311++G (d,p), MP2/6-311++G (2df,2p), MP2/6-311++G (3df,3pd) and QCISD/6-311++G (d,p), and found that they are all blue-shifted. |
1(0,0,0,1) | Details |
| 17684240 | Wang X, Sahr F, Xue T, Sun B: Methylobacterium salsuginis sp. nov., isolated from seawater. Int J Syst Evol Microbiol. 2007 Aug;57(Pt 8):1699-703. Three pink-pigmented, facultatively methylotrophic strains, designated MP1, MP2 and MR (T), were isolated from seawater from southern China and characterized. All three strains utilized and nutrient agar as carbon sources, but did not utilize or formaldehyde. |
2(0,0,0,2) | Details |
| 18154278 | Rivelino R: Lewis acid-base interactions in weakly bound formaldehyde complexes with CO2, HCN, and FCN: considerations on the cooperative H-bonding effects. J Phys Chem A. 2008 Jan 17;112(2):161-5. Epub 2007 Dec 22. The present results, obtained with MP2 (Full)/aug-cc-pVDZ calculations, show that the degeneracy of the nu (2) mode in free HCN or FCN is removed upon complexation in the same fashion as that of CO2. |
1(0,0,0,1) | Details |
| 19453135 | Helios K, Wysokinski R, Zierkiewicz W, Proniewicz LM, Michalska D: Unusual noncovalent interaction between the chelated Cu (II) ion and the pi bond in the vitamin B (13) complex, cis-diammine (orotato) (II): theoretical and vibrational spectroscopy studies. J Phys Chem B. 2009 Jun 11;113(23):8158-69. Intermolecular interactions in crystal were modeled by the supramolecular system consisting of cis-[Cu (oro)(NH (3))(2)], ethylene (above), and formaldehyde (below the coordination plane). |
0(0,0,0,0) | Details |
| 19256510 | Trung NT, Hue TT, Nguyen MT: Remarkable blue shifts of C-H and N-H stretching frequencies in the interaction of monosubstituted formaldehyde and thioformaldehyde with J Phys Chem A. 2009 Apr 2;113(13):3245-53. Weak interactions of monosubstituted formaldehydes and thioformaldehydes with were investigated by using ab initio MO calculations at the MP2/aug-cc-pVTZ level. |
1(0,0,0,1) | Details |