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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-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 | |||
| 18-Jan-2024 | /C418-2 C418_2-nmr-conf-25 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9063677; Eh | |||
| 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-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-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-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 | /C418-4 C418_4-opt-freq-conf-254 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -1379.01318557; Eh | |||
| 18-Jan-2024 | /C418-4 C418_4-opt-freq-conf-192 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -1379.01341957; Eh |
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