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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Jul-2022 | /Water/mPW1PW91_6-31+G(d,p) TS4 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1264.57382810; 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 | 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 | 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 | 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 | HIts_PrePreamrynCattoPrePrePre_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1248.68909619; Eh | ||||
15-Jul-2022 | /Chloroform/mPW1PW91_6-31+G(d,p) TS2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1264.54953585; Eh | ||||
15-Jul-2022 | /Chloroform/mPW1PW91_6-31+G(d,p) TS4 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1264.55861767; Eh | ||||
15-Jul-2022 | /Chloroform/mPW1PW91_6-31+G(d,p) TS3 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1264.56318696; Eh | ||||
15-Jul-2022 | /Theozyme Theozyme_TS-6 | Soysal, Esra Nur | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | - |
Results 11-20 of 66 (Search time: 0.002 seconds).