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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-345.56018621; Eh
thumbnail.jpeg5-May-2021/Pyridine Pyridine_-_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-248.29667074; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOiPr_BP_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-712.23851288; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOiPr_BP_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-712.23860476; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOtBu_BPIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-751.55336216; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOiPr_BP_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-712.23220983; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOEt_BP_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-672.91555966; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOEt_BP_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-672.91782341; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOtBu_Benzylium_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-503.19246378; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOtBu_Benzylium_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-503.19247584; Eh
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