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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2020 | /M11_BS1_optimized_structures m11_pha_ts1A | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | - | 6-31G(D,P) SDDALL GEN | -2740.98946247; Eh | |||
 | 22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha_ts1ai19r | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB97D3 | 6-31G(D,P) SDDALL GEN | -2742.39912269; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.64567556; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_adctsr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2886.55013577; 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 | /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 | /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 | /M062X_BS1_optimized_structures ga_m062x_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2965.80086548; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures hfga_m06_dmadts | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06HF | 6-31G(D,P) SDDALL GEN | -2965.70186498; Eh | |||
 | 22-Mar-2020 | /wB97XD_BS1_optimized_structures w_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) SDDALL GEN | -2741.99155410; Eh |
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