Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /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_C | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1265.2908356; Eh | |||
 | 15-Jul-2022 | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_B | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1265.2669773; 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 | |||
 | 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_C | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1265.29153435; Eh |
Results 1-10 of 22 (Search time: 0.001 seconds).
Discover
Calculation type