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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2021 | /Reaction_Intermediates_Transition_States A1_to_94_Int | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -466.5694443; Eh | |||
 | 14-Jun-2021 | /Reaction_Intermediates_Transition_States A2_to_A4_TS | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP; RCCSD | 6-311++G(D,P) | -466.526693; Eh | |||
 | 14-Jun-2021 | /Reaction_Intermediates_Transition_States A1_to_94_TS | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP; RCCSD | 6-311++G(D,P) | -466.4848231; Eh | |||
 | 14-Jun-2021 | /Fragments 94_fragment | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -318.0228726; Eh | |||
 | 14-Jun-2021 | /Fragments NH2CN | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -148.4625973; Eh |
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