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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-41-p1-boh3/9e-pcbu3-41-p1-boh3-orcasp 9e-pcbu3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2457.85221947; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-23-ts-c5-c6/3p-sphos-23-ts-c5-c6-orcasp 3p-sphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.10590649; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-22-c5/3j-iprjohnphos-22-c5-orcasp 3j-iprjohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1954.00147530; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-03-c1/3z-adjohnphos-03-c1-orcasp 3z-adjohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2419.08015569; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-opt 3h_ptbu3_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.91904427; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-08-c3-boh3/3e-pcy3-08-c3-boh3-opt 3e-pcy3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.07729982; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-opt 3h_ptbu3_6ome03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.16026264; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-19-t3/3x-tbubrettphos-19-t3-opt 3x-tbubrettphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.17010554; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-99-lig/3l-phdavephos-99-lig-opt 3l-phdavephos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1399.01800388; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-04-ts-c1-c2/3v-tbudavephos-04-ts-c1-c2-orcasp 3v-tbudavephos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.53971107; Eh |
Results 3461-3470 of 5927 (Search time: 0.002 seconds).