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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Jan-2024 | /C418-2 C418_2-opt-freq-conf-20 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9040509; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-nmr-conf-53 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9067812; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-nmr-conf-48 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9108742; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-nmr-conf-23 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9076526; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-nmr-conf-24 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9077728; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-nmr-conf-32 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9067785; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-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) | -1378.9071171; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-nmr-conf-30 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9088514; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-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) | -1378.9026593; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-nmr-conf-20 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9040509; Eh |
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