Browsing by Subject Cobalt
Showing results 21 to 40 of 123
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Aug-2022 | /COOEt/triplet TS6_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.18176139; Eh | |||
 | 22-Aug-2022 | /COOEt/triplet TS7_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13547367; Eh | |||
 | 28-Apr-2020 | H2 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1.17505517307; Eh | |||
 | 9-Nov-2022 | h2o | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -76.2750969250; Eh | |||
 | 28-Apr-2020 | I1 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1832.26161137; Eh | |||
 | 28-Apr-2020 | I2 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.50917216; Eh | |||
 | 28-Apr-2020 | I3 | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.50648852; Eh | |||
 | 28-Apr-2020 | I4 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1998.73233367; Eh | |||
 | 28-Apr-2020 | I5 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.70245683; Eh | |||
 | 28-Apr-2020 | I6 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1916.70256490; Eh | |||
 | 28-Apr-2020 | I7 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1997.58985243; Eh | |||
 | 28-Apr-2020 | I8 | Garcia Melchor, Max | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1997.59866895; Eh | |||
 | 9-Nov-2022 | IM1_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2688.44835663; Eh | |||
 | 9-Nov-2022 | IM1_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2688.45155198; Eh | |||
 | 9-Nov-2022 | IM2_prime_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3360.94469822; Eh | |||
 | 9-Nov-2022 | IM2_prime_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -3360.95177504; Eh | |||
 | 9-Nov-2022 | IM2_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3360.94964856; Eh | |||
 | 9-Nov-2022 | IM2_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -3360.95711738; Eh | |||
 | 9-Nov-2022 | IM3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP | -1361.21653932; Eh | |||
 | 6-Aug-2022 | /intermediates Na2-1ben | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2303.35362248; Eh |