Browsing by Subject Radical reactions
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2024 | /benchmark P1_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -772.843667149; Eh | |||
| 28-Mar-2024 | /benchmark P1_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UmPW1PW91 | 6-31G(D,P) | -772.641728833; Eh | |||
| 28-Mar-2024 | /benchmark P1_pbe0 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) | -771.965745870; Eh | |||
| 28-Mar-2024 | /benchmark P1_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) | -772.587603761; Eh | |||
| 28-Mar-2024 | /benchmark R_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -772.803953955; Eh | |||
| 28-Mar-2024 | /benchmark R_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UmPW1PW91 | 6-31G(D,P) | -772.592803876; Eh | |||
| 28-Mar-2024 | /benchmark R_pbe0 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | 6-31G(D,P) | -771.916159673; Eh | |||
| 28-Mar-2024 | /benchmark R_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) | -772.540704591; Eh | |||
| 28-Mar-2024 | /benchmark TS1_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | 6-31G(D,P) | -772.778957220; Eh | |||
| 28-Mar-2024 | /benchmark TS1_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UmPW1PW91 | 6-31G(D,P) | -772.569484865; Eh | |||
| 28-Mar-2024 | /benchmark TS1_pbe0 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) | -771.893751218; Eh | |||
| 28-Mar-2024 | /benchmark TS1_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) | -772.512979475; Eh | |||
 | 5-Dec-2020 | cyclopeptide | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | 6-31+G(D,P) | - | |||
 | 5-Dec-2020 | cyclopeptide_anion | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | 6-31+G(D,P) | - | |||
 | 5-Dec-2020 | cyclopeptide_anion_frequency | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | 6-31+G(D,P) | - | |||
 | 5-Dec-2020 | cyclopeptide_frequency | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | 6-31+G(D,P) | - | |||
 | 5-Dec-2020 | cyclopeptide_product | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | 6-31+G(D,P) | - | |||
| 28-Mar-2024 | P1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -772.465266084; Eh | |||
| 28-Mar-2024 | P2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -815.110803524; Eh | |||
| 28-Mar-2024 | P3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -815.098492882; Eh |