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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_6 | Soysal, Esra Nur | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | - | |||
 | 10-Aug-2022 | /Other_trials_G16/Figure_S9 intermediate_A1prime | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1341.04056469; Eh | |||
| 10-Aug-2022 | /Other_trials_G16/Figure_S11 intermediate_A2-a | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1264.57930669; Eh | |||
| 10-Aug-2022 | /Other_trials_G16/Figure_S9 intermediate_Aprime | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1341.02277365; Eh | |||
| 10-Aug-2022 | /Other_trials_G16/Figure_S11 intermediate_A2 | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1264.61785692; Eh | |||
| 10-Aug-2022 | /Theozyme_G16 intermediate_9 | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1790.88416040; Eh | |||
| 10-Aug-2022 | /Theozyme_G16 intermediate_8 | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1453.89743399; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_A1 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1265.28150985; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_A2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1265.28856683; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_A | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1341.73528210; Eh |
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