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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Mar-2022 | TSS_EtoG | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.488033212; Eh | ||||
7-Mar-2022 | TSS_AtoB | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.475692948; Eh | ||||
7-Mar-2022 | TSS_EtoF | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.429097652; Eh | ||||
7-Mar-2022 | TSS_BtoE | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.498821515; Eh | ||||
7-Mar-2022 | TSS_BtoD | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.495678235; Eh | ||||
7-Mar-2022 | TSS_BtoC | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.495787586; Eh | ||||
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 | 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 | HIts_PrePreamrynCattoPrePrePre_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.68909619; Eh |
Results 1-10 of 28 (Search time: 0.001 seconds).