Browsing by Subject Density functional calculations
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2022 | 01_Ir-NH2_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.09325779; Eh | |||
 | 29-Nov-2022 | 01_Ir-NH2_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.09050833; Eh | |||
 | 29-Nov-2022 | 02_Ir-OH_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1702.95547650; Eh | |||
 | 29-Nov-2022 | 03_Ir-N3_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1791.27071706; Eh | |||
 | 29-Nov-2022 | 03_Ir-N3_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1791.26655541; Eh | |||
 | 29-Nov-2022 | 04_Ir-F_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1726.98010546; Eh | |||
 | 29-Nov-2022 | 05_Ir-OH2_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1703.35332715; Eh | |||
 | 29-Nov-2022 | 06_Ir-Cl_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2087.28249576; Eh | |||
 | 29-Nov-2022 | 06_Ir-Cl_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2087.27648558; Eh | |||
 | 29-Nov-2022 | 06_Rh-Cl_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2093.47085881; Eh | |||
 | 29-Nov-2022 | 07_Ir-NH3_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.56285653; Eh | |||
 | 29-Nov-2022 | 07_Ir-NH3_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.50978541; Eh | |||
 | 29-Nov-2022 | 08_Ir-Br_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -4201.07570109; Eh | |||
 | 29-Nov-2022 | 09_Ir-CH3_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1667.01828622; Eh | |||
 | 16-Jan-2023 | 1-red-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1139.9266952; Eh | |||
 | 16-Jan-2023 | 1-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1138.7508447; Eh | |||
 | 16-Jan-2023 | 10-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -362.3730327; Eh | |||
 | 29-Nov-2022 | 10_Ir-N-d5_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2093.47085881; Eh | |||
 | 16-Jan-2023 | 11-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1502.3273807; Eh | |||
 | 28-Apr-2020 | 2 | Garcia Melchor, Max | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.55268078; Eh |