Browsing by Subject multiscale simulations
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jan-2020 | HC_OCO2_n2_PM6_pca | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.285967301769; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -2956.02339262; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -2955.98984752; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.402189358054; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.366830278408; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.388629199435; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.354651849690; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.34314498; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate co2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -188.576513366; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -2956.02339262; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate propylene_carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -381.698674101; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate propylene_oxide | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -193.083415209; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate tma | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -214.203513564; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate tmabr | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -2788.55412635; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.97413196; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate ts2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -2955.99937839; Eh | ||||
24-Jul-2019 | /m062x/toluene br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.30981246; Eh | ||||
24-Jul-2019 | /m062x/toluene co2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -188.575173688; Eh | ||||
24-Jul-2019 | /m062x/toluene hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -2955.98984752; Eh | ||||
24-Jul-2019 | /m062x/toluene propylene_carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -381.691733107; Eh |