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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 | 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 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 | /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 ga_tpss_dmadts | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2967.31784244; Eh | |||
 | 22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_pha_ts1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSh | 6-31G(D,P) SDDALL GEN | -2742.41669696; Eh | |||
 | 22-Mar-2020 | /TPSSh_BS1_optimized_structures ga_tpssh_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSh | 6-31G(D,P) SDDALL GEN | -2967.09930923; Eh | |||
 | 22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha_ts1x | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.33476792; Eh | |||
 | 22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.02551553; Eh | |||
 | 22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2742.27443030; 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 |
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