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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_PrAprod | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2216.01325530; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_pha_prodbi | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2332.40460024; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_cf3pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -981.479314257; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_fpha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -407.171118880; Eh | ||||
9-Nov-2022 | IM2_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3360.94964856; Eh | ||||
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 |
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