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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2020 | /BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1_prodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2742.83938082; Eh | |||
 | 22-Mar-2020 | /BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2742.81108493; Eh | |||
 | 22-Mar-2020 | /BP86_BS1_optimized_structures gabN_bmodm_reacp8 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2434.44018455; Eh | |||
 | 22-Mar-2020 | /BP86_BS1_optimized_structures gaN_bmodm_PhA | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -308.384259636; Eh | |||
 | 22-Mar-2020 | /BP86_BS1_optimized_structures ga_bN_bmodm_prod_dmad_r_scbidi_testallafa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2967.51741705; Eh | |||
 | 22-Mar-2020 | /BP86_BS1_optimized_structures ga_N_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -533.080762858; 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 | /TPSS_BS1_optimized_structures tpss_pha_ts1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2742.60334201; Eh | |||
 | 22-Mar-2020 | /TPSS_BS1_optimized_structures tpss_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2742.63122344; Eh |
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