PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 11671505-0 1997 MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF(2) and C(OH)(2) to the Ethene Double Bond. ethylene 93-99 tryptase pseudogene 1 Homo sapiens 6-9 11671505-7 1997 However, in contrast with the ethene reaction, the addition of singlet CF(2) to isobutene involves the formation of a diradical intermediate whose barrier for ring closure persists also at the MP2 level. ethylene 30-36 tryptase pseudogene 1 Homo sapiens 193-196 20677757-1 2010 The alkylation of benzene by ethene over H-ZSM-5 is analyzed by means of a hybrid MP2:DFT scheme. ethylene 29-35 tryptase pseudogene 1 Homo sapiens 82-85 29206144-1 2017 MP2/aug-cc-pVTZ calculations were performed for complexes of BrF3 and BrF5 acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. ethylene 191-199 tryptase pseudogene 1 Homo sapiens 0-3 26102066-1 2015 MP2/aug-cc-pVTZ calculations were performed on complexes of aluminium and boron trihydrides and trihalides with acetylene and ethylene. ethylene 126-134 tryptase pseudogene 1 Homo sapiens 0-3 20666488-1 2010 This study explores the degree to which GGA, meta-GGA, hybrid GGA, and hybrid meta-GGA functionals of density functional theory (DFT), when used with the 6-31+G(d) basis set, are able to reproduce the MP2/6-31+G(d) structures and energetics of the species involved in the reactions of halomethyllithium carbenoids with ethylene. ethylene 319-327 tryptase pseudogene 1 Homo sapiens 201-209 30371699-0 2018 Anomalous description of the anharmonicity of bending motions of carbon-carbon double bonded molecules with the MP2 method: ethylene as a case study. ethylene 124-132 tryptase pseudogene 1 Homo sapiens 112-115 30371699-1 2018 In this work, we report anomalous descriptions of bending modes of the smallest carbon-carbon double bonded molecule ethylene with the MP2 method. ethylene 117-125 tryptase pseudogene 1 Homo sapiens 135-138 19899817-7 2009 The energies for the adsorption of ethene, benzene, ethylbenzene, and pyridine on H-ZSM-5 from an embedded ONIOM(MP2:M06-2X) calculation are predicted to be -14.0, -19.8, -24.7, and -48.4 kcal/mol, respectively, which are very close to available experimental observations. ethylene 35-41 tryptase pseudogene 1 Homo sapiens 113-116 18855363-0 2008 Basis set superposition error effects cause the apparent nonexistence of the ethene/benzenium ion complex on the MP2 potential energy surface. ethylene 77-83 tryptase pseudogene 1 Homo sapiens 113-116 18855363-3 2008 A 2008, 112, 6399) Kolboe and Svelle reported that the ethene/benzenium ion complex found by B3LYP transforms into an ethylbenzenium ion when MP2 with a large basis set is used. ethylene 55-61 tryptase pseudogene 1 Homo sapiens 142-145 18855363-4 2008 We find that the failure of MP2 to locate the ethene/benzenium ion complex is due to large basis set superposition errors. ethylene 46-52 tryptase pseudogene 1 Homo sapiens 28-31 18183319-1 2008 MP2(FULL)/6-311++G** calculations are performed on the cation-pi complexes of Li+ and Mg2+ with the pi-face of linear (ethylene, butadiene, hexatriene, and octatetraene) and cyclic (benzene, naphthalene, anthracene, phenanthrene and naphthacene) unsaturated hydrocarbons. ethylene 119-127 tryptase pseudogene 1 Homo sapiens 0-3 18593131-2 2008 To investigate the possible existence of a complex between the benzenium ion and ethene, computations employing B3LYP and MP2 were carried out. ethylene 81-87 tryptase pseudogene 1 Homo sapiens 122-125 16273142-4 2005 Ab initio calculations at the MP2/aug-cc-pVDZ level suggest that C2H4 preferentially forms a single linear H-bond with Cl- and Br- although a planar bifurcated configuration lies only slightly higher in energy (by 110 and 16 cm(-1), respectively). ethylene 65-69 tryptase pseudogene 1 Homo sapiens 30-33 17632740-2 2007 DFT theoretical study of electronic effects in a substantial number of ethylene derivatives was evaluated in terms of the Pt-olefin binding energy using MP2 correlation theory. ethylene 71-79 tryptase pseudogene 1 Homo sapiens 153-156 17049909-1 2007 The complexes formed by ethene with nitric and nitrous (trans and cis) acids have been investigated by ab initio (SCF and MP2) and B3LYP calculations with 6-311++G(d,p) basis set. ethylene 24-30 tryptase pseudogene 1 Homo sapiens 122-125 16834189-3 2005 The binding energy considerably fluctuates around MP2 and MP3 levels but much less upon going from MP3 to MP4(SDQ) in Pt(PH3)2(C2H4), Pt(PH3)2(C20H10), and Pt(PH3)2(C21H12). ethylene 127-131 tryptase pseudogene 1 Homo sapiens 50-53 16863185-1 2005 Possible mechanisms of the [2+2] cycloaddition reactions of ethylene (1), propylene (2), vinyl chloride (3), and styrene (4) with the Si(100)-2 x 1 surface have been investigated by theoretical calculations with the unrestricted density functional theory (DFT) and the second-order Moller-Plesset perturbation theory (MP2). ethylene 60-68 tryptase pseudogene 1 Homo sapiens 318-321 16834056-1 2005 The mechanism of the cycloaddition reaction of forming a germanic hetero-polycyclic compound between singlet alkylidenegermylene and ethylene has been investigated with MP2/6-31G* method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. ethylene 133-141 tryptase pseudogene 1 Homo sapiens 169-172