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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(BJ)_BS1_optimized_structures ga_p0_dmadprod | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.15848418; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmadtsr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.11856308; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_clusterf | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2432.55887222; Eh | ||||
22-Mar-2020 | /TPSS_BS1_optimized_structures tpss_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2434.16292851; Eh | ||||
22-Mar-2020 | /TPSS_BS1_optimized_structures tpss_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) GEN | -308.454759450; Eh | ||||
22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) SDDALL GEN | -2742.44963423; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -533.073636559; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2966.95081031; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2742.30222424; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2966.97467237; Eh |
Results 21-30 of 129 (Search time: 0.001 seconds).