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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 | /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 |
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- 129 Alkynes
- 129 Cluster compounds
- 129 DFT benchmarking
- 129 Reaction mechanisms