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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 Theozyme_TS-8 | Soysal, Esra Nur | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | - | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS1 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1341.72211732; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1265.23915135; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS3 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1265.26069254; Eh | |||
 | 15-Jul-2022 | /Chloroform/mPW1PW91_6-31+G(d,p) TS5 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1568.72589890; 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 | /Other_trials/Figure_S11 TS_(A2-c_A2-d) | Soysal, Esra Nur | Gaussian; 09; EM64L-G09RevB.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | - | |||
 | 10-Aug-2022 | /Other_trials_G16/Figure_S11 TS(A2-c_A2-d) | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1264.55837177; Eh | |||
| 10-Aug-2022 | /Other_trials_G16/Figure_S11 TS(A2_A2-a) | Soysal, Esra Nur | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -1264.56256690; Eh |
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