Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-opt 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72946083; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-04-ts-c1-c2/3w-tbuxphos-04-ts-c1-c2-opt 3w-tbuxphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.24910231; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-07-ts-c2-c3/3o-davephos-07-ts-c2-c3-opt 3o-davephos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.79744332; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-19-t3/3z-adjohnphos-19-t3-opt 3z-adjohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.11411352; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-03-c1/3b-potol3-03-c1-opt 3b-potol3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.62688052; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-18-t3-boh3/3j-iprjohnphos-18-t3-boh3-orcasp 3j-iprjohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.98998693; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-03-c1/9g-pet3-03-c1-orcasp 9g-pet3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.04891820; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome20-ts-t3-t4/3m-cyjohnphos-6ome20-ts-t3-t4-opt 3m_cyjohnphos_6ome20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.29512491; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-opt 3e_pcy3_6ome14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.02297762; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn19-t3/3m-cyjohnphos-6cn19-t3-opt 3m_cyjohnphos_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.08616986; Eh |
Results 3161-3170 of 5927 (Search time: 0.005 seconds).