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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Jul-2022 | /Theozyme intermediate_4 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1341.03949203; Eh | ||||
15-Jul-2022 | /Theozyme intermediate_3 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1341.03947550; Eh | ||||
15-Jul-2022 | /Theozyme Theozyme_TS-1 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1340.98964424; Eh | ||||
15-Jul-2022 | /Theozyme Theozyme_TS-2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1340.98987110; Eh | ||||
15-Jul-2022 | /Water/mPW1PW91_6-31+G(d,p) TS3 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1264.57849983; Eh | ||||
15-Jul-2022 | /Chloroform/mPW1PW91_6-31+G(d,p) intermediate_A2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1264.59841533; Eh | ||||
15-Jul-2022 | /Chloroform/mPW1PW91_6-31+G(d,p) intermediate_A | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1341.00695025; Eh | ||||
15-Jul-2022 | /Chloroform/mPW1PW91_6-31+G(d,p) intermediate_B | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1264.57152917; Eh | ||||
15-Jul-2022 | /Theozyme Theozyme_TS-7 | Soysal, Esra Nur | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1496.77931112; Eh | ||||
15-Jul-2022 | /Theozyme intermediate_7 | Soysal, Esra Nur | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | - |
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