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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2021 | /DFT/HS/STAGGERED Cr(2,4,7-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -1975.27663048; Eh | |||
 | 18-May-2021 | /DFT/HS/STAGGERED Cr(1,2,3,4,5,6,7-Me_ind)2_STAG_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -2289.94827429; Eh | |||
 | 29-Mar-2020 | Scan-TS3-noAsPh3 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Single point Minimum | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -11051.5263886; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_4_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1968.07177083; Eh | |||
 | 19-Nov-2018 | /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_transition-state | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Single point Minimum | RB3LYP | - | -1612.70986788; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_RSR-2product | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Single point Minimum | RDFTB | - | -85.1353335038; Eh | |||
| 21-Feb-2022 | /silane_reactivity TSf | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1796.11762471; Eh | |||
| 21-Feb-2022 | /silane_reactivity TSe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1720.85851205; Eh | |||
| 21-Feb-2022 | /silane_reactivity TSc | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1871.37847893; Eh | |||
| 21-Feb-2022 | /silane_reactivity TSa | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1642.20206882; Eh |
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