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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /TPSS_BS1_optimized_structures ga_tpss_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2967.34048006; 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 | /TPSS_BS1_optimized_structures ga_tpss_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) GEN | -533.158624583; Eh | ||||
22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) GEN | -308.422028987; 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 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 | /M06_BS1_optimized_structures m06_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G(D,P) SDDALL GEN | -2741.23843178; Eh | ||||
22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDDALL GEN | -2965.84133836; Eh | ||||
22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) SDDALL GEN | -2432.81097328; Eh |
Results 51-60 of 129 (Search time: 0.001 seconds).