Browsing by Author Ross, Alicia
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jan-2024 | /C418-1 C418_1-nmr-conf-14 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9097438; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-22 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9087802; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-26 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9079724; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-31 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9120619; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-37 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9103848; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-44 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.91132; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-46 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9070563; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-47 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9084665; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-55 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.909425; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-nmr-conf-57 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9096526; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-14 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01484465; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-22 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01411255; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-26 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01478645; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-31 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01654305; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-37 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01555120; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-44 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01586265; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-46 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01347232; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-47 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01430923; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-55 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01534598; Eh | |||
| 18-Jan-2024 | /C418-1 C418_1-opt-freq-conf-57 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01483956; Eh |