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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2022 | DEts_Ole13cattoPretaxTS_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.70123499; Eh | ||||
1-Dec-2022 | CDts_Ole13cat12HshiftTS_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.71440201; Eh | ||||
1-Dec-2022 | D_Ole13cat_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.71900129; Eh | ||||
1-Dec-2022 | BHts_PrePrePreamrynCat12MeShiftTSsecond_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.69388512; Eh | ||||
1-Dec-2022 | C_Lup20catShiftTSircFmin_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.72058411; Eh | ||||
1-Dec-2022 | HIts_PrePreamrynCattoPrePrePre_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.68909619; Eh | ||||
1-Dec-2022 | G_Cam10catSCANOPENb_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.67184320; Eh | ||||
1-Dec-2022 | H_PrePrePreamrynCat_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.69924511; Eh | ||||
1-Dec-2022 | ACts_Lup20catShiftTS_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.67045153; Eh | ||||
1-Dec-2022 | A_Lup20cat_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1248.69444216; Eh |
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