Matches in SemOpenAlex for { <https://semopenalex.org/work/W3148337532> ?p ?o ?g. }
Showing items 1 to 57 of
57
with 100 items per page.
- W3148337532 endingPage "262" @default.
- W3148337532 startingPage "255" @default.
- W3148337532 abstract "Haloacetonitrile 阴离子 CH2XCN (X = F， Cl ) 被 HF-SCF， Becke3-LYP，和 MP2 方法和 Dunning 的基础集合 aug-cc-PVTZ 学习。垂直电子附件到中立是吸热的。几何上优化的 CH2FCN 主要是一个围住原子价的阴离子， CH2FCNCH2CN+F 是 nonadiabatic 分离。在对试验性的结果的好同意的这理论研究证明 Becke3-LYP 方法在描述阴离子和分离附件动力学的电子结构是合理的，当 MP2 和 Becke3-LYP 结果之间的重要差别为 CH2ClCNCH2CN+Cl 的分离潜力曲线被显示出时。" @default.
- W3148337532 created "2021-04-13" @default.
- W3148337532 creator A5001978013 @default.
- W3148337532 creator A5009186316 @default.
- W3148337532 creator A5037885070 @default.
- W3148337532 creator A5053780153 @default.
- W3148337532 creator A5066099126 @default.
- W3148337532 creator A5080536627 @default.
- W3148337532 date "2008-01-01" @default.
- W3148337532 modified "2023-10-18" @default.
- W3148337532 title "Theoretical Study of Haloacetonitrile Anions： CH2XCN^- （X=F, Cl）" @default.
- W3148337532 hasPublicationYear "2008" @default.
- W3148337532 type Work @default.
- W3148337532 sameAs 3148337532 @default.
- W3148337532 citedByCount "0" @default.
- W3148337532 crossrefType "journal-article" @default.
- W3148337532 hasAuthorship W3148337532A5001978013 @default.
- W3148337532 hasAuthorship W3148337532A5009186316 @default.
- W3148337532 hasAuthorship W3148337532A5037885070 @default.
- W3148337532 hasAuthorship W3148337532A5053780153 @default.
- W3148337532 hasAuthorship W3148337532A5066099126 @default.
- W3148337532 hasAuthorship W3148337532A5080536627 @default.
- W3148337532 hasConcept C121332964 @default.
- W3148337532 hasConcept C185592680 @default.
- W3148337532 hasConceptScore W3148337532C121332964 @default.
- W3148337532 hasConceptScore W3148337532C185592680 @default.
- W3148337532 hasIssue "3" @default.
- W3148337532 hasLocation W31483375321 @default.
- W3148337532 hasOpenAccess W3148337532 @default.
- W3148337532 hasPrimaryLocation W31483375321 @default.
- W3148337532 hasRelatedWork W1521726949 @default.
- W3148337532 hasRelatedWork W1546285962 @default.
- W3148337532 hasRelatedWork W1604097247 @default.
- W3148337532 hasRelatedWork W1972280428 @default.
- W3148337532 hasRelatedWork W2011931479 @default.
- W3148337532 hasRelatedWork W2014384346 @default.
- W3148337532 hasRelatedWork W2027489250 @default.
- W3148337532 hasRelatedWork W2042355896 @default.
- W3148337532 hasRelatedWork W2058368156 @default.
- W3148337532 hasRelatedWork W2078184472 @default.
- W3148337532 hasRelatedWork W2317727119 @default.
- W3148337532 hasRelatedWork W2323872826 @default.
- W3148337532 hasRelatedWork W2325191220 @default.
- W3148337532 hasRelatedWork W2380015812 @default.
- W3148337532 hasRelatedWork W2462736483 @default.
- W3148337532 hasRelatedWork W2568956329 @default.
- W3148337532 hasRelatedWork W2609901017 @default.
- W3148337532 hasRelatedWork W2782599102 @default.
- W3148337532 hasRelatedWork W3142153648 @default.
- W3148337532 hasRelatedWork W3148408578 @default.
- W3148337532 hasVolume "21" @default.
- W3148337532 isParatext "false" @default.
- W3148337532 isRetracted "false" @default.
- W3148337532 magId "3148337532" @default.
- W3148337532 workType "article" @default.