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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jan-2020 | TS2_M062X_tol | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -3170.17665655; Eh | ||||
10-Jan-2020 | TS2_M062X_pca | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -3170.20852948; Eh | ||||
1-Dec-2021 | MIN117 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0794509; Eh | ||||
1-Dec-2021 | MIN132 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0656545; Eh | ||||
1-Dec-2021 | MIN22 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.1065065; Eh | ||||
1-Dec-2021 | TS458 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0046898; Eh | ||||
1-Dec-2021 | TS55 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0335604; Eh | ||||
1-Dec-2021 | TS66 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0343632; Eh | ||||
1-Dec-2021 | MIN281 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0328036; Eh | ||||
1-Dec-2021 | PR278 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -269.7391702; Eh |
Results 181-190 of 247 (Search time: 0.002 seconds).