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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jun-2021 | mol_156 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1845042; Eh | |||
 | 16-Jun-2021 | mol_144 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.179453; Eh | |||
 | 16-Jun-2021 | mol_132 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1723956; Eh | |||
 | 16-Jun-2021 | mol_120 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1633485; Eh | |||
 | 16-Jun-2021 | mol_108 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1523352; Eh | |||
 | 16-Jun-2021 | mol_96 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1393896; Eh | |||
 | 16-Jun-2021 | mol_84 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1393947; Eh | |||
 | 16-Jun-2021 | mol_72 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.152338; Eh | |||
 | 16-Jun-2021 | mol_60 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1633488; Eh | |||
 | 16-Jun-2021 | mol_48 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1723936; Eh | |||
 | 16-Jun-2021 | mol_36 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1794488; Eh | |||
 | 16-Jun-2021 | mol_24 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1844983; Eh | |||
 | 16-Jun-2021 | mol_12 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1875326; Eh | |||
 | 16-Jun-2021 | mol_8 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1880945; Eh | |||
 | 16-Jun-2021 | mol_4 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1884315; Eh | |||
 | 16-Jun-2021 | mol_0 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1885437; Eh | |||
 | 5-Aug-2021 | tzd_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311++G | -423.226135332; Eh | |||
 | 5-Aug-2021 | tz_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G | -423.222718883; Eh | |||
 | 5-Aug-2021 | pbe0_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -423.321370526; Eh | |||
 | 5-Aug-2021 | hf_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RHF | 6-311G(D,P) | -421.024409008; Eh |