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 | /9c-etjohnphos/9c-etjohnphos-44-ts-t3-p1/9c-etjohnphos-44-ts-t3-p1-opt 9c-etjohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2586.56022483; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3/9a-cbujohnphos-07-ts-c2-c3-opt 9a-cbujohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.08584019; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-41-p1-boh3/9b-cptjohnphos-41-p1-boh3-opt 9b-cptjohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3228.35927591; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-opt 3m_cyjohnphos_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.10155421; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-opt 3h_ptbu3_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.95207165; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-47-oacu-ref/3t-tbujohnphos-47-oacu-ref-orcasp 3t-tbujohnphos-47-oacu-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3400.53782976; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-04-ts-c1-c2/3z-adjohnphos-04-ts-c1-c2-orcasp 3z-adjohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2419.07633456; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-40-ts-t2-p1/9e-pcbu3-40-ts-t2-p1-orcasp 9e-pcbu3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2457.79391350; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-10-ts-c3-c4/9d-mejohnphos-10-ts-c3-c4-orcasp 9d-mejohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1545.31763863; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-04-ts-c1-c2/3z-adjohnphos-04-ts-c1-c2-opt 3z-adjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.83073393; Eh |
Results 4301-4310 of 5926 (Search time: 0.007 seconds).
Discover
Calculation type