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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-73-ts-t4ob-t5ob/3w-tbuxphos-73-ts-t4ob-t5ob-orcasp 3w-tbuxphos-73-ts-t4ob-t5ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2308.63956975; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome12-ts-rxt-t1/3t-tbujohnphos-6ome12-ts-rxt-t1-orcasp 3t_tbujohnphos_6ome12_ts_rxt_t1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2070.24845427; Eh
26-Jan-2025
/3n-cymephos/3n-cymephos-02-ts-rxt-c1/3n-cymephos-02-ts-rxt-c1-orcasp 3n-cymephos-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2149.57124456; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-11-c4/3w-tbuxphos-11-c4-orcasp 3w-tbuxphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2132.94261609; Eh
26-Jan-2025
/3g-ptbu2cy/3g-ptbu2cy-25-ts-t5-t6/3g-ptbu2cy-25-ts-t5-t6-opt 3g-ptbu2cy-25-ts-t5-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1807.44938089; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-08-c3-boh3/3m-cyjohnphos-08-c3-boh3-opt 3m-cyjohnphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2189.09931381; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee03-ec1/3m-cyjohnphos-6omee03-ec1-orcasp 3m_cyjohnphos_6omee03_ec1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.50280449; Eh
26-Jan-2025
/3r-xphos/3r-xphos-25-ts-t5-t6/3r-xphos-25-ts-t5-t6-orcasp 3r-xphos-25-ts-t5-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2539.24550051; Eh
26-Jan-2025
/base-reactants/base-reactants-bpinoh/base-reactants-bpinoh-orcasp base-reactants-bpinoh-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-485.79317714; Eh
26-Jan-2025
/9e-pcbu3/9e-pcbu3-03-c1/9e-pcbu3-03-c1-orcasp 9e-pcbu3-03-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1648.45965056; Eh
Results 5431-5440 of 5927 (Search time: 0.008 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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