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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/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_A2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1265.2877435; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_A1 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1265.2805399; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_A | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1341.7343149; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS5 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1569.59773068; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_C | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1265.29153435; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_B | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1265.26857300; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_D | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1569.70790088; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS3 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1265.259382; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1265.2385663; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS1 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1341.7215673; Eh |
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