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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Apr-2024 | CargillepoxoniumAlCl2AltConf_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -2058.20567258; Eh | ||||
11-Apr-2024 | CargillfinalprodaAlCl2_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -2058.23255224; Eh | ||||
11-Apr-2024 | CargillfinalprodbAlCl2_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -2058.23311711; Eh | ||||
11-Apr-2024 | CargillepoxoniumAlCl2_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -2058.20502056; Eh | ||||
11-Apr-2024 | Cargill2ndTSaHb_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -855.618515046; Eh | ||||
11-Apr-2024 | Cargill2ndTSbHc_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -855.616007096; Eh | ||||
11-Apr-2024 | CargillfinalprodbAlCl2altconf_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -2058.23102406; Eh | ||||
11-Apr-2024 | CargillTSaConf1AlMe2Cl_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1637.80947238; Eh | ||||
11-Apr-2024 | CargillTSaConf0AlMe2Cl_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1637.80947238; Eh | ||||
11-Apr-2024 | CargillReactantAlCl2_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -2058.20097131; Eh |
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