Browsing by Subject SN2
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Oct-2025 | /1-Butanol 1-But_carbcat3n4 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -157.65489073; Eh | |||
 | 14-Oct-2025 | /1-Butanol 1-But_DC3n4 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -234.14946412; Eh | |||
 | 14-Oct-2025 | /1-Butanol 1-But_prec | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -234.15756560; Eh | |||
 | 14-Oct-2025 | /1-Butanol 1-But_TS3 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | DFT | def2-TZVPP; def2/J | -234.12827836; Eh | |||
 | 14-Oct-2025 | /1-Butanol 1-But_TS4 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | DFT | def2-TZVPP; def2/J | -234.14019273; Eh | |||
 | 14-Oct-2025 | /1-Butanol 1-But_W1clust | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -310.68534756; Eh | |||
 | 14-Oct-2025 | /1-Butanol 1-But_W2clust | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -387.18202871; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_carbcat3n7 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -275.71238789; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_carbcat4n6 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -275.71326932; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_carbcat5 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -275.71204052; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_DC3n7 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -352.20078930; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_DC4n6 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -352.20255155; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_DC5 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -352.20180560; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_prec | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -352.20093751; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_TS3 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | DFT | def2-TZVPP; def2/J | -352.16432744; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_TS4 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | DFT | def2-TZVPP; def2/J | -352.18997781; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_TS5 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | DFT | def2-TZVPP; def2/J | -352.17892728; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_TS6 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | DFT | def2-TZVPP; def2/J | -352.19398100; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_TS7 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | DFT | def2-TZVPP; def2/J | -352.17543274; Eh | |||
 | 14-Oct-2025 | /1-Heptanol 1-Hept_W1clust | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -428.72892961; Eh |