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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Mar-2021 | /SUBSTRACT Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -7.29236553425; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Pd-PPh3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1544.10831674; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT PPh3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -701.245503933; Eh | |||
![]() | 23-Jun-2021 | Ta(NPh)Cp_Cl2 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -764.544447645; Eh | |||
![]() | 23-Jun-2021 | (Ta(NPh)Cp_Cl2)2 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1529.08647446; Eh | |||
![]() | 23-Jun-2021 | Ta2H2(C5H4SiMe3)2Cl4 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -810.350390533; Eh | |||
![]() | 23-Jun-2021 | Ta2H2(C5Me4H)2Cl4 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -878.738358270; Eh | |||
![]() | 23-Jun-2021 | Ta2H2-mono_PhNNPh | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.15262654; Eh | |||
![]() | 23-Jun-2021 | Ta2H2-NN_di | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.19077477; Eh | |||
![]() | 23-Jun-2021 | Ta2H2-one_N-bridge | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.21281568; Eh | |||
![]() | 23-Jun-2021 | Ta2H2-two_N-bridge | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1529.04760950; Eh | |||
![]() | 23-Jun-2021 | Ta2H2_mono-to-di_PhNNPh | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.14061214; Eh | |||
![]() | 23-Jun-2021 | Ta2H2Cp_2Cl4 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -957.376442212; Eh | |||
![]() | 11-Nov-2022 | Ta_Sulfido_2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -2232.64733545; Eh | |||
![]() | 11-Nov-2022 | Ta_Sulfido_4 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -3382.80281926; Eh | |||
![]() | 11-Nov-2022 | Ta_Sulfido_6 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -3846.69194609; Eh | |||
![]() | 11-Nov-2022 | Ta_Sulfido_7 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.60596062; Eh | |||
![]() | 11-Nov-2022 | Ta_Sulfido_A | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -2233.81033037; Eh | |||
![]() | 11-Nov-2022 | Ta_Sulfido_B | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.57146099; Eh | |||
![]() | 11-Nov-2022 | Ta_Sulfido_B_triplet | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.55216573; Eh |