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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-opt-freq-conf-15 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01589584; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-opt-freq-conf-07 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01592469; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-opt-freq-conf-17 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01663221; Eh | ||||
18-Jan-2024 | /C418-2 C418_2-opt-freq-conf-13 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01593025; Eh | ||||
18-Jan-2024 | /C418-4 C418_4-opt-freq-conf-23 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -1379.01563545; Eh | ||||
18-Jan-2024 | /C418-4 C418_4-opt-freq-conf-14 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -1379.01599560; Eh | ||||
18-Jan-2024 | /C418-4 C418_4-opt-freq-conf-28 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -1379.01739098; Eh |
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- 61 RmPW1PW91