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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-May-2022 | PhTeF4CF3 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1236.14387967; Eh | ||||
31-May-2022 | PhTeF2 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -698.894695267; Eh | ||||
31-May-2022 | PhTeF5 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -998.499913279; Eh | ||||
31-May-2022 | Sb3F15 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -2218.00482495; Eh | ||||
31-May-2022 | Sb3F16 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -2318.07515501; Eh | ||||
31-May-2022 | Sb2F10 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1478.67269970; Eh | ||||
31-May-2022 | Sb2F11 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -1578.72829931; Eh | ||||
31-May-2022 | TS4_RC | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -2477.18830309; Eh | ||||
31-May-2022 | TS4 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2TZVP | -2477.15696455; Eh | ||||
31-May-2022 | TS5 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -3213.56188496; Eh |
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