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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-orcasp 3aa-adbrettphos-99-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2161.02262938; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-25-ts-t5-t6/3aa-adbrettphos-25-ts-t5-t6-opt 3aa-adbrettphos-25-ts-t5-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.85830697; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-33-ts-rxt-ya/3aa-adbrettphos-33-ts-rxt-ya-opt 3aa-adbrettphos-33-ts-rxt-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.56490225; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-24-t5/3aa-adbrettphos-24-t5-opt 3aa-adbrettphos-24-t5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.87288543; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-34-ya/3aa-adbrettphos-34-ya-opt 3aa-adbrettphos-34-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.58967422; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-33-ts-rxt-ya/3aa-adbrettphos-33-ts-rxt-ya-orcasp 3aa-adbrettphos-33-ts-rxt-ya-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3000.10832269; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-25-ts-t5-t6/3aa-adbrettphos-25-ts-t5-t6-orcasp 3aa-adbrettphos-25-ts-t5-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.35755981; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-23-ts-c5-c6/3aa-adbrettphos-23-ts-c5-c6-orcasp 3aa-adbrettphos-23-ts-c5-c6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.34641317; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-34-ya/3aa-adbrettphos-34-ya-orcasp 3aa-adbrettphos-34-ya-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3000.13408621; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-24-t5/3aa-adbrettphos-24-t5-orcasp 3aa-adbrettphos-24-t5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3076.38939987; Eh
Results 5091-5100 of 5215 (Search time: 0.007 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF