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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-53 | Ross, Alicia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | -1379.01626287; 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 | /C418-3 C418_3-nmr-conf-23 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9066618; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-nmr-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-nmr-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-nmr-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 | /C418-3 C418_3-nmr-conf-22 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9072109; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-nmr-conf-13 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9070275; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-nmr-conf-20 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9087783; Eh | |||
| 18-Jan-2024 | /C418-3 C418_3-nmr-conf-18 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RmPW1PW91 | 6-31+G(D,P) 6-311+G(2D,P) | -1378.9064303; Eh |
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