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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Dec-2020 | dimer_Zr-(OO)2-Zr_diprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.92140406; Eh | |||
 | 28-Dec-2020 | dimer_Zr-(OOH)(OH)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80230067; Eh | |||
 | 14-Oct-2021 | /DIRECT TSA-DIRECT | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1503.11668137; Eh | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_2_30 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_2_30_8 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_2_30_8_test | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_exp_casscf | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /dpa Cr2dpa4_exp_sew | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 29-Sep-2020 | DSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_DMF | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 18-May-2023 | E | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80544165; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_I1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.016357168; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_Product | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.546414475; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -1364.59412321; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -953.781775123; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_isomerization_TS | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -426.488875263; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_substrate_cis_isomer | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -426.495309302; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_substrate_trans_isomer | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -426.500362966; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_I1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.018593803; Eh |