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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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-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(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 | NN_bond_breaking_TS | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1529.01704125; Eh | |||
![]() | 23-Jun-2021 | NH_intermediate | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.16457749; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 2b2pin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -900.9749634; Eh | |||
![]() | 23-Jun-2021 | H2 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -1.17853938133; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH TSA | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.35676855; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH TSC | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.36590500; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH TSB | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1131.33849545; Eh |
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