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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3 9e-pcbu3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.55964652; Eh | |||
 | 6-Aug-2024 | /3j-brettphos/3j-brettphos-84-lig 3j-brettphos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1854.23313595; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-40-ts-t2-p1 9a-cbujohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3068.10968904; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-18-t3-boh3 9f-pcpr3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.21585185; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-00-lpdoh2 3g-sphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3557.13422242; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-11-c4 9e-pcbu3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.80382345; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-21-t4 9e-pcbu3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.81817035; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-13-t1 3e-cymephos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.59537498; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-14-ts-t1-t2 3a-iprjohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.70647970; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3 9a-cbujohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.09352549; Eh |
Results 1691-1700 of 5215 (Search time: 0.004 seconds).