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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Apr-2024 | 5 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1980.96508875; Eh | ||||
21-Apr-2024 | ES | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L; TD-FC | DEF2SVP DEF2SVP/W06 | -1862.19298871; Eh | ||||
21-Apr-2024 | TS6-3CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -2094.16564779; Eh | ||||
21-Apr-2024 | ESfreq | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Single point Structure | RM06L; TD-FC | DEF2SVP | -1862.19147944; Eh | ||||
21-Apr-2024 | TS5-2 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1980.92503082; Eh | ||||
21-Apr-2024 | TS1-5 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1980.94326867; Eh | ||||
21-Apr-2024 | TS1-2 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -2094.19373662; Eh | ||||
21-Apr-2024 | Benzaldehyde | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -345.289652726; Eh | ||||
21-Apr-2024 | benzene | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -232.056312029; Eh | ||||
21-Apr-2024 | CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -113.204564039; Eh |
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