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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-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 | /C418-3 C418_3-opt-freq-conf-49 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9048893; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-opt-freq-conf-45 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9082457; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-opt-freq-conf-36 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9072254; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-opt-freq-conf-33 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9044838; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-opt-freq-conf-54 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9050522; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-opt-freq-conf-50 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9049935; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-opt-freq-conf-28 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9072178; 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-47 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01430923; Eh |
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