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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2019 | /Gas_Opt/wB97XD/TS1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1502.341162; Eh | |||
 | 30-Jan-2019 | /Gas_Opt/wB97XD/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.88091830; Eh | |||
 | 30-Jan-2019 | /Gas_Opt/wB97XD/TS2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1690.9355026; Eh | |||
 | 30-Jan-2019 | /Gas_Opt/wB97XD/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.86833679; Eh | |||
 | 30-Jan-2019 | /Gas_Opt/wB97XD/TS3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1690.9310675; Eh | |||
 | 30-Jan-2019 | /Gas_Opt/wB97XD/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.86916131; Eh | |||
 | 30-Jan-2019 | /Gas_Opt/wB97XD/TS_isom/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1690.9294888; Eh | |||
 | 30-Jun-2023 | /gas_phase/N2 N2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -16.62764134; eV | |||
 | 30-Jun-2023 | /gas_phase/O2 O2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -9.85551304; eV | |||
 | 3-Oct-2019 | gas_set1_PhBrpdpf32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -4213.03754841; Eh | |||
 | 3-Oct-2019 | gas_set_Br | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G(D,P) GEN | -2571.36455806; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdpf32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3981.37858318; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdpf32trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3981.37122446; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdpf3trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3340.37094887; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3385.71329797; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdph32trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3385.71243567; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdph3cis | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3042.53342641; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdph3trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3042.51791028; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdpme32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3621.67602996; Eh | |||
 | 3-Oct-2019 | gas_set_Brpdpme32trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3621.67842070; Eh |