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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Jun-2021 | /Parent A1_gas | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -466.6367864; Eh | ||||
14-Jun-2021 | /Parent A2_gas | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -466.635344; Eh | ||||
14-Jun-2021 | /Parent A3_solv | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -695.6379986; Eh | ||||
14-Jun-2021 | /Parent A4_solv | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -695.6371606; Eh | ||||
14-Jun-2021 | /Parent A2_solv | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -695.640975; Eh | ||||
14-Jun-2021 | /Fragments NH3 | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -56.4346743; Eh | ||||
14-Jun-2021 | /Fragments HCN | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -93.2228191; Eh | ||||
24-Feb-2019 | Monoterpenes-49-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMP4SDTQ; RCCSD; RMP2-Full; RHF; G4 | - | -388.1034847; Eh | ||||
24-Feb-2019 | Monoterpenes-46-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1055565; Eh | ||||
24-Feb-2019 | Monoterpenes-39-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1080566; Eh |
Results 11-20 of 121 (Search time: 0.001 seconds).