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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Mar-2021 | N1+_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 1tsI_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 1intII_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
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 | /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_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 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 | /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 |
Results 1-10 of 10 (Search time: 0.001 seconds).