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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) SDDALL GEN | -2434.01233749; 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 | /TPSSh_BS1_optimized_structures ga_tpssh_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) GEN | -533.093529205; Eh | ||||
22-Mar-2020 | /TPSSh_BS1_optimized_structures ga_tpssh_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) SDDALL GEN | -2967.12668213; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2433.96571676; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -308.396601274; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.36762849; 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 | /B3LYP_BS1_optimized_structures ga_b3l_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.05169175; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2433.92229604; Eh |
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