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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 16-Jun-2021 | dph_diyne_15 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.9693823; Eh | |||
 | 5-Aug-2021 | 8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -423.316672783; 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 | |||
 | 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_60 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -309.1633488; Eh | |||
 | 16-Jun-2021 | dph_diyne_89_5 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.968850905; Eh | |||
 | 16-Jun-2021 | dph_diyne_60 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.968995723; Eh | |||
 | 16-Jun-2021 | allene_linked6 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -233.090165977; Eh | |||
 | 16-Jun-2021 | pde | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -271.076336150; Eh |
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- 40 RPBEPBE
- 2 RHF
- 1 RPBE1PBE
- 1 RrevTPSSrevTPSS
- 1 RwB97XD